Errors in Heat of Formation

Date: Thu Mar 11 09:02:31 2021

Errors in Calculated Heats of Formation (kcal/mol)

Empirical	Name	Expt.	PM7	PM6-D3H4	PM6	PM6-DH2X	PM6-DH+	RM1	Ref.
H	Hydrogen, cation	365.72	-58.34	-54.26	-54.26	-54.26	-54.26	-37.80	1
H	Hydrogen, atom	52.10	0.00	0.00	0.00	0.00	0.00	0.00	1
H2	Hydrogen	0.00	-32.01	-0.27	-25.73	-25.73	-25.73	-1.90	2
Li	Lithium, cation	163.91	-14.71	-16.89	-16.89	-16.89	-16.89	-	3
Li	Lithium, 2P(u) 2s(0) 2p(1)	81.20	11.48	3.04	3.04	3.04	3.04	-	4
Li	Lithium, atom	38.41	0.00	0.00	0.00	0.00	0.00	-	1
LiH	Lithium hydride	33.28	-0.70	9.09	9.09	9.09	9.09	-	3
Li2	Lithium dimer	51.60	-15.76	-20.58	-20.58	-20.58	-20.58	-	3
Be	Beryllium, atom	76.96	0.00	0.00	0.00	0.00	0.00	-	1
BeH	Beryllium hydride, cation	276.40	-45.24	-24.79	-24.79	-24.79	-24.79	-	5
BeH	Beryllium hydride	75.60	-18.88	-6.19	-6.19	-6.19	-6.19	-	3
BeH2	Beryllium dihydride	30.00	-22.92	13.69	13.69	13.69	13.69	-	5
LiBeH	Lithium beryllium hydride	75.80	0.54	0.55	0.55	0.55	0.55	-	6
Be2	Beryllium, dimer	152.30	2.23	-7.73	-7.73	-7.73	-7.73	-	5
B	Boron, cation	229.74	-13.29	32.07	32.07	32.07	32.07	-	7
B	Boron, atom	135.70	-37.24	-5.54	-5.54	-5.54	-5.54	-	7
BH	Borane(1)	107.40	-4.85	-6.49	-6.49	-6.49	-6.49	-	8
BH2	Borane(2)	81.30	-5.88	6.23	6.08	6.08	6.08	-	9
BH3	Borane	23.90	-0.36	10.59	8.86	8.86	8.86	-	8
B2	Boron dimer	198.40	-41.22	3.43	3.43	3.43	3.43	-	8
B2H4	Diborane(4)	45.70	-7.02	12.63	11.64	11.58	11.58	-	10
B2H6	Diborane	8.50	4.14	11.23	5.59	5.53	5.53	-	3
B4H10	Tetraborane(10)	15.80	-10.18	4.36	-5.42	-5.95	-5.95	-	3
B5H9	Pentaborane(9)	17.50	7.21	18.48	12.74	12.09	12.09	-	3
B5H11	Pentaborane(11)	24.30	-6.18	2.91	-4.76	-5.77	-5.77	-	11
B6H10	Hexaborane(10)	22.60	1.42	8.15	3.36	2.21	2.21	-	3
B10H14	Decaborane(14)	7.10	-1.67	-10.65	-14.06	-18.50	-18.50	-	11
C	Carbon, cation	430.64	-70.19	-57.77	-57.77	-57.77	-57.77	-48.07	7
C	Carbon, atom	170.89	0.00	0.00	0.00	0.00	0.00	0.00	1
CH	Methylidyne	142.40	-3.24	-0.95	-0.95	-0.95	-0.95	-2.84	12
CH2	Methylene, singlet	99.80	3.08	7.81	6.10	6.10	6.10	2.31	5
CH2	Methylene, triplet	99.80	-20.98	-24.88	-25.47	-25.47	-25.47	-27.55	13
CH3	Methyl, cation	261.00	-8.68	-0.58	-3.70	-3.70	-3.70	-15.14	14
CH4	Methane	-17.89	3.49	16.08	5.60	5.60	5.60	4.00	15
LiCH3	Methyl lithium	25.20	-2.26	1.11	-4.48	-4.48	-4.48	-	6
C2H2	Acetylene	54.34	2.80	2.38	2.41	2.39	2.39	-7.90	15
C2H3	Vinyl, cation	266.00	-5.53	-2.54	-4.49	-4.52	-4.52	-13.55	16
C2H3	Vinyl	59.60	-1.61	-0.85	-2.24	-2.26	-2.26	0.42	16
C2H4	Ethylene, cation	257.00	-11.31	-7.95	-10.40	-10.44	-10.44	-18.12	17
C2H4	Ethylene	12.45	1.41	6.36	3.26	3.23	3.23	2.31	15
C2H4	Methylmethylene	90.30	-11.41	-4.83	-10.03	-10.04	-10.04	-8.13	18
C2H5	Ethyl, cation	216.00	-1.51	6.27	-0.12	-0.16	-0.16	-3.36	19
C2H5	Ethyl radical	25.00	-8.08	-1.20	-7.81	-7.84	-7.84	-8.66	20
C2H6	Ethane	-20.04	1.84	14.93	4.22	4.18	4.18	2.54	7
LiC2H	Lithium acetylide	64.90	7.01	8.68	8.71	8.71	8.71	-	5
LiC2H3	LiCH=CH2	49.70	-6.09	-3.41	-5.02	-5.03	-5.03	-	21
LiC2H5	Ethyl lithium	26.20	-8.27	-1.86	-9.23	-9.27	-9.27	-	6
B4C2H6	C2B4H6	29.40	28.26	25.08	25.83	25.27	25.27	-	9
C3	Carbon, trimer	196.00	-19.86	-18.05	-18.05	-18.06	-18.06	0.00	5
C3H3	Cyclopropenyl, cation	257.00	14.21	11.16	11.25	11.20	11.20	11.13	17
C3H3	Propynyl, cation	281.00	-1.13	0.30	-0.60	-0.72	-0.72	-16.59	17
C3H4	Allene	45.63	-8.78	-5.39	-8.11	-8.28	-8.28	-1.53	15
C3H4	Cyclopropene	66.20	-2.99	-3.86	-5.28	-5.34	-5.34	3.16	15
C3H4	Propyne	44.39	1.60	5.75	0.97	0.84	0.84	-6.32	15
C3H5	Allyl, cation	226.00	2.53	6.62	4.17	4.03	4.03	-3.60	17
C3H5	Cyclopropyl, cation	235.00	18.34	19.09	15.52	15.43	15.43	18.46	17
C3H5	Propenyl, cation	237.00	-8.30	-2.98	-9.39	-9.59	-9.59	-9.04	17
C3H5	Allyl	40.00	-8.64	-5.87	-8.74	-8.88	-8.88	-9.69	16
C3H6	Cyclopropane	12.73	-0.71	3.36	-1.48	-1.58	-1.58	4.52	15
C3H6	Propene	4.88	-0.69	7.41	0.74	0.56	0.56	1.16	15
C3H7	i-Propyl radical	16.80	-11.01	-0.91	-11.02	-11.23	-11.23	-10.54	20
C3H8	Propane	-24.83	1.74	16.20	3.86	3.64	3.64	2.22	15
LiC3H7	Isopropyl lithium	24.40	-11.15	-0.56	-11.56	-11.79	-11.79	-	6
BC3H9	Trimethylborane	-29.30	5.41	19.57	5.08	4.50	4.50	-	8
C4	Carbon, tetramer	232.00	16.19	15.51	15.62	15.52	15.52	24.67	5
C4H2	Diacetylene	113.00	-0.29	-2.34	-2.15	-2.35	-2.35	-17.00	22
C4H4	Vinylacetylene	72.80	-3.09	-2.47	-3.68	-3.98	-3.98	-10.69	22
C4H6	1,2-Butadiene	38.80	-9.82	-2.50	-8.66	-9.04	-9.04	-2.54	15
C4H6	1,3-Butadiene	26.01	1.16	5.34	2.45	2.10	2.10	3.28	15
C4H6	1-Butyne	39.50	2.17	8.24	1.66	1.31	1.31	-6.08	15
C4H6	2-Butyne	34.70	0.62	9.97	0.44	0.16	0.16	-4.89	15
C4H6	Bicyclobutane	51.90	13.64	10.45	7.61	7.44	7.44	19.08	15
C4H6	Cyclobutene	37.45	-0.26	-0.68	-3.69	-3.85	-3.85	-1.62	23
C4H6	Methyl cyclopropene	58.20	-5.05	-1.99	-8.05	-8.41	-8.41	2.16	15
C4H6	Methylenecyclopropane	47.92	-9.82	-7.93	-12.09	-12.43	-12.43	-2.73	15
C4H7	2-Butenyl, cation	200.00	4.92	11.04	4.79	4.43	4.43	2.71	17
C4H7	Cyclobutyl, cation	213.00	6.62	7.64	2.30	2.07	2.07	1.45	17
C4H8	1-Butene	-0.20	-0.10	9.68	1.43	1.05	1.05	1.70	15
C4H8	cis-2-Butene	-1.86	-2.25	9.40	-0.64	-1.05	-1.05	-0.29	15
C4H8	Cyclobutane	6.78	-9.05	-3.39	-10.29	-10.55	-10.55	-11.36	15
C4H8	Isobutene	-4.30	-1.35	10.80	-0.75	-1.21	-1.21	0.63	15
C4H8	trans-2-Butene	-3.00	-2.08	9.70	-0.46	-0.83	-0.83	0.46	15
C4H9	Isobutyl, cation	176.00	-12.39	-0.72	-16.13	-16.69	-16.69	-7.96	17
C4H9	Isobutyl	4.50	-9.02	5.52	-9.52	-10.08	-10.08	-8.63	20
C4H10	Isobutane	-32.41	3.46	20.40	4.90	4.38	4.38	3.00	15
C4H10	n-Butane, trans	-30.36	2.15	18.25	4.32	3.88	3.88	2.72	15
LiC4H9	n-Butyl lithium	9.50	-3.80	5.29	-5.08	-5.48	-5.48	-	9
LiC4H9	t-Butyl lithium	21.20	-21.10	-5.17	-20.49	-20.97	-20.97	-	6
B2C4H6	C4B2H6	70.80	10.58	-1.83	-0.81	-1.34	-1.34	-	9
C5H5	Cyclopentadienyl, anion	21.30	-9.07	-4.41	-3.75	-4.12	-4.12	2.39	24
C5H6	Cyclopentadiene	32.10	0.20	0.91	-0.02	-0.43	-0.43	-0.89	23
C5H8	1,2-Dimethyl cyclopropene	46.40	-2.95	4.50	-6.14	-6.86	-6.86	5.04	25
C5H8	1,4-Pentadiene	25.30	-2.91	2.39	-1.88	-2.56	-2.56	-0.03	15
C5H8	1,cis-3-Pentadiene	19.10	-0.68	7.35	0.40	-0.25	-0.25	2.54	15
C5H8	1,trans-3-Pentadiene	18.10	-0.27	7.26	1.05	0.46	0.46	2.60	15
C5H8	Bicyclo(2.1.0)-pentane	37.30	-0.40	-1.40	-5.83	-6.23	-6.23	-0.77	25
C5H8	Cyclopentene	8.30	-2.92	1.47	-3.22	-3.74	-3.74	-4.80	23
C5H8	Isoprene	18.00	0.51	9.37	1.34	0.68	0.68	2.48	26
C5H8	Methylene cyclobutane	29.10	-10.67	-7.99	-13.98	-14.52	-14.52	-11.51	27
C5H8	Spiropentane	44.30	-5.82	-5.68	-11.09	-11.70	-11.70	1.31	15
C5H9	Cyclopentyl, cation	188.00	-0.54	4.81	-2.29	-2.89	-2.89	-3.03	28
C5H10	2-Methyl-2-butene	-9.92	-3.55	12.85	-2.19	-2.95	-2.95	-1.25	7
C5H10	cis-2-Pentene	-6.14	-2.75	10.73	-1.04	-1.72	-1.72	-0.34	29
C5H10	cis-Dimethylcyclopropane	1.30	-1.46	7.92	-3.52	-4.27	-4.27	1.66	25
C5H10	Cyclopentane	-18.30	-1.65	6.82	-1.83	-2.49	-2.49	-4.20	23
C5H10	trans-2-Pentene	-7.90	-1.86	11.71	-0.04	-0.70	-0.70	0.65	15
C5H12	Isopentane	-36.80	3.34	22.34	5.12	4.25	4.25	3.34	7
C5H12	n-Pentane	-35.10	1.81	19.57	4.08	3.40	3.40	2.47	15
C5H12	Neopentane	-40.30	4.77	25.44	5.28	4.34	4.34	2.28	15
C6H6	Benzene	19.81	3.15	3.79	4.38	3.67	3.67	3.21	15
C6H6	Fulvene	47.50	7.56	6.74	6.20	5.45	5.45	5.81	15
C6H8	(E)-1,3,5-Hexatriene	40.10	-0.09	3.68	1.07	0.28	0.28	3.44	7
C6H8	(Z)-1,3,5-Hexatriene	41.10	0.05	4.10	1.00	0.16	0.15	3.63	7
C6H8	1,3-Cyclohexadiene	25.40	-5.19	-3.34	-6.07	-6.92	-6.96	-6.33	15
C6H8	1,4-Cyclohexadiene	25.00	-5.02	-3.68	-6.27	-7.12	-7.12	-6.01	26
C6H10	1,2-Dimethylcyclobutene	19.80	-3.34	4.42	-7.75	-8.76	-8.76	-3.61	25
C6H10	1,5-Hexadiene	20.10	-2.92	4.15	-1.71	-2.67	-2.67	0.11	15
C6H10	1-Methyl cyclopentene	-1.05	-3.72	4.87	-4.48	-5.37	-5.38	-5.28	7
C6H10	3-Methyl cyclopentene	2.31	-2.84	4.27	-3.48	-4.46	-4.46	-5.21	7
C6H10	4-Methyl cyclopentene	3.50	-4.28	2.70	-5.04	-6.05	-6.05	-6.49	7
C6H10	Bicyclopropyl	30.90	-1.42	-0.20	-5.93	-6.77	-6.77	6.52	15
C6H10	Cyclohexene	-1.08	-2.27	3.27	-2.93	-3.89	-3.89	-4.31	15
C6H11	Cyclohexyl, cation	177.00	1.12	7.41	-1.12	-2.18	-2.18	-0.39	28
C6H12	1-Hexene	-10.06	-0.38	12.65	1.26	0.38	0.38	1.54	7
C6H12	2,3-Dimethyl-1-butene	-15.74	0.96	18.13	2.09	0.77	0.77	1.79	7
C6H12	2,3-Dimethyl-2-butene	-16.80	-3.66	19.67	-2.93	-4.17	-4.17	-2.26	7
C6H12	(Z)-3-Methyl-2-pentene	-14.79	-2.22	16.22	-0.49	-1.56	-1.56	-0.33	7
C6H12	4-Methyl-1-pentene	-11.82	0.52	14.73	1.88	0.69	0.69	1.55	7
C6H12	Cyclohexane	-29.49	2.06	11.81	1.98	0.90	0.90	-1.35	23
C6H14	2,2-Dimethyl butane	-44.35	5.26	28.32	6.34	4.95	4.95	3.32	7
C6H14	2,3-Dimethyl butane	-42.49	4.41	26.69	6.10	4.79	4.79	3.72	7
C6H14	2-Methyl pentane	-41.66	3.01	23.70	4.94	3.80	3.79	3.30	7
C6H14	3-Methyl pentane	-41.10	3.28	24.42	5.43	4.18	4.18	3.72	26
C6H14	n-Hexane	-39.92	1.57	20.94	3.89	2.96	2.96	2.29	15
LiC6H5	Phenyl lithium	54.70	-9.71	-7.78	-7.05	-7.64	-7.64	-	21
BC6H15	Triethylborane	-37.70	-3.95	17.06	-2.88	-4.42	-4.42	-	8
C7H7	Benzyl, cation	212.00	13.60	12.96	12.48	11.36	11.36	4.74	30
C7H7	Tropylium, cation	209.00	9.41	6.24	6.52	5.39	5.39	6.11	31
C7H8	Cycloheptatriene	43.20	-4.65	-4.92	-5.82	-6.98	-6.98	-4.12	23
C7H8	Norbornadiene	59.70	-0.56	-2.59	-2.67	-3.66	-3.66	-9.49	25
C7H8	Toluene	11.99	1.21	6.39	2.21	1.08	1.09	1.68	15
C7H12	1,2-Dimethyl cyclopentene	-9.89	-4.25	9.43	-4.91	-6.30	-6.30	-5.44	7
C7H12	1-Ethyl cyclopentene	-5.98	-2.99	7.69	-3.27	-4.47	-4.47	-4.90	7
C7H12	1-Methyl cyclohexene	-19.42	6.20	16.32	5.41	4.06	4.06	4.51	7
C7H12	Norbornane	-12.40	3.12	9.24	1.81	0.54	0.54	-5.74	32
C7H14	1,1-Dimethyl cyclopentane	-33.05	0.29	15.32	-0.84	-2.50	-2.50	-4.37	7
C7H14	1,2-cis-Dimethyl cyclopentane	-30.96	0.13	14.22	-0.40	-2.03	-2.03	-3.57	7
C7H14	1,2-trans-Dimethyl cyclopentane	-32.67	-0.02	13.97	-0.63	-2.21	-2.21	-2.99	7
C7H14	1,3-cis-Dimethyl cyclopentane	-31.93	-0.70	13.00	-1.57	-3.07	-3.07	-3.88	7
C7H14	1-Heptene	-14.89	-0.66	14.04	1.09	-0.03	-0.03	1.38	7
C7H14	Ethyl cyclopentane	-30.37	-0.84	12.16	-0.94	-2.37	-2.37	-3.55	7
C7H14	Methyl-cyclohexane	-36.99	3.10	15.75	2.84	1.35	1.35	-0.53	7
C7H16	2,2,3-Trimethyl butane	-48.69	5.59	32.54	6.76	4.80	4.79	3.59	7
C7H16	2,2-Dimethyl pentane	-49.29	4.89	29.68	6.17	4.46	4.46	3.47	7
C7H16	2,3-Dimethyl pentane	-47.62	5.21	29.43	7.26	5.45	5.45	5.18	7
C7H16	2,4-Dimethyl pentane	-48.30	5.36	28.44	6.29	4.55	4.55	5.48	7
C7H16	2-Methyl hexane	-46.60	2.85	25.18	4.87	3.47	3.47	3.25	7
C7H16	3,3-Dimethyl pentane	-48.17	5.80	31.42	7.40	5.53	5.53	4.70	7
C7H16	3-Ethyl pentane	-45.34	3.53	26.45	6.22	4.38	4.37	5.10	7
C7H16	3-Methyl hexane	-45.96	2.95	25.77	5.21	3.68	3.68	3.73	7
C7H16	n-Heptane	-44.85	1.39	22.42	3.81	2.64	2.64	2.23	15
C8H8	Cubane	148.70	-23.06	-44.06	-42.16	-42.97	-42.97	-48.64	15
C8H8	Cyclooctatetraene	70.70	-11.07	-13.65	-12.29	-14.02	-14.03	-8.74	26
C8H8	Styrene	35.30	1.81	3.79	2.92	1.49	1.49	2.57	15
C8H10	Ethylbenzene	7.15	1.33	8.59	3.01	1.40	1.40	2.03	15
C8H10	m-Xylene	4.14	-0.77	8.76	-0.16	-1.71	-1.71	0.17	15
C8H10	o-Xylene	4.56	-0.23	10.24	1.16	-0.46	-0.46	0.10	15
C8H10	p-Xylene	4.31	-0.61	9.30	0.36	-1.18	-1.18	0.04	15
C8H12	1,5-Cyclooctadiene	13.70	0.00	4.74	-0.89	-2.96	-2.96	3.57	7
C8H12	4-Vinyl cyclohexene	16.62	-3.59	0.73	-4.44	-6.22	-6.22	-4.50	7
C8H14	1-Octyne	19.29	1.94	14.51	1.64	0.32	0.32	-6.00	7
C8H14	2,5-Dimethyl 2,4-hexadiene	-4.59	-5.01	16.52	-4.57	-6.32	-6.32	-0.71	7
C8H14	2-Octyne	15.24	0.37	16.35	0.30	-0.96	-0.96	-5.20	7
C8H14	3,4-Dimethyl-(E,E)-2,4-hexadiene	-0.54	-5.29	16.99	-3.23	-5.03	-5.03	-1.12	7
C8H14	3,4-Dimethyl-(E,Z)-2,4-hexadiene	0.74	-9.47	10.94	-7.41	-9.67	-9.67	-4.94	7
C8H14	3,4-Dimethyl-(Z,Z)-2,4-hexadiene	-0.92	-8.59	11.96	-6.05	-8.52	-8.52	-3.93	7
C8H14	3-Octyne	14.94	1.24	17.49	1.26	-0.03	-0.03	-4.56	7
C8H14	4-Octyne	14.36	1.66	17.78	1.45	0.18	0.18	-4.16	7
C8H14	Bicyclo(2.2.2)-octane	-24.10	0.85	7.76	-1.38	-3.41	-3.41	-8.24	32
C8H14	Bicyclo-2,2,2-octane	-23.70	0.45	7.36	-1.78	-3.80	-3.80	-8.64	7
C8H16	1-Octene	-19.82	-0.83	15.52	1.02	-0.35	-0.35	1.32	7
C8H16	Ethylcyclohexane	-41.05	2.58	17.31	2.76	0.86	0.86	-0.44	7
C8H18	2,2,3,3-Tetramethyl butane	-53.99	6.62	39.10	7.39	4.73	4.73	3.49	7
C8H18	2,2,3-Trimethyl pentane	-52.60	4.90	34.10	6.43	3.99	3.99	3.21	7
C8H18	2,2,4-Trimethyl pentane	-53.57	4.40	32.01	5.41	2.97	2.96	3.19	7
C8H18	2,2-Dimethyl hexane	-53.71	4.16	30.63	5.59	3.60	3.60	2.92	7
C8H18	2,3,3-Trimethyl pentane	-51.73	5.43	35.07	7.01	4.53	4.53	3.27	7
C8H18	2,3,4-Trimethyl pentane	-51.97	6.31	34.11	7.49	4.99	4.99	5.79	7
C8H18	2,3-Dimethyl hexane	-51.13	3.50	29.42	5.69	3.59	3.59	3.85	7
C8H18	2,4-Dimethyl hexane	-52.44	3.85	29.81	5.87	3.75	3.75	4.43	7
C8H18	2,5-Dimethyl hexane	-53.21	4.02	29.39	5.79	3.88	3.88	4.21	7
C8H18	2-Methyl heptane	-51.50	2.64	26.62	4.77	3.11	3.11	3.16	7
C8H18	3,3-Dimethyl hexane	-52.61	4.96	32.29	6.70	4.51	4.51	4.34	7
C8H18	3,4-Dimethyl hexane	-50.91	4.45	31.64	6.48	4.29	4.29	4.55	7
C8H18	3-Ethyl hexane	-50.40	3.29	27.89	6.14	3.99	3.99	5.28	7
C8H18	3-Ethyl-2-methyl pentane	-50.48	4.13	30.83	6.63	4.25	4.24	5.24	7
C8H18	3-Ethyl-3-methyl pentane	-51.38	6.94	35.09	8.62	6.10	6.10	6.50	7
C8H18	3-Methyl heptane	-50.82	2.67	27.16	5.07	3.28	3.28	3.60	7
C8H18	4-Methyl heptane	-50.69	2.47	26.99	4.86	3.06	3.06	3.58	7
C8H18	n-Octane	-49.86	1.30	23.98	3.82	2.40	2.40	2.25	15
Li4C8H20	Li(I)4(Et)4 (ETHYLI)	-32.20	22.73	32.76	6.37	3.47	3.47	-	9
C9H10	alpha-Methyl styrene	28.27	-1.31	4.55	-0.05	-2.16	-2.17	-0.11	7
C9H10	Cyclopropyl benzene	36.02	1.49	1.23	-0.12	-1.93	-1.93	5.22	7
C9H18	1,3,5-Trimethyl cyclohexane	-51.48	4.77	23.24	4.28	1.91	1.91	0.67	7
C9H18	cis-cis-trans-1,3,5-Trimethyl cyclohexane	-49.37	3.95	22.62	3.37	0.81	0.81	0.26	7
C9H20	3,3-Diethylpentane	-55.41	5.17	35.82	8.18	5.09	5.09	6.26	15
C9H20	n-Nonane	-54.66	1.00	25.33	3.62	1.95	1.95	2.05	15
BC9H21	Tri-isopropylborane	-60.10	-1.33	27.74	-0.08	-4.27	-4.27	-	15
BC9H21	Tripropylborane	-56.60	-0.03	25.29	1.77	-1.44	-1.45	-	33
C10H8	Azulene	73.50	5.63	1.24	2.70	0.50	0.50	6.41	15
C10H8	Naphthalene	36.05	3.67	2.36	4.03	1.85	1.85	1.84	15
C10H10	1,4-Dicyclopropylbuta-1,3-diyne	134.30	5.21	2.31	-2.78	-4.11	-4.11	0.91	7
C10H10	1-Butynl benzene	59.42	3.97	8.65	3.32	1.50	1.50	-2.56	7
C10H10	2a,4a,6a,6b-Tetrahydrocyclopentapentalene	53.10	-0.87	-8.57	-5.89	-8.44	-8.44	-9.97	7
C10H10	Bulvalene	79.85	-9.71	-19.07	-17.78	-20.19	-20.19	-9.96	7
C10H10	Diisopropenyldiacetylene	118.10	-0.41	8.78	-3.00	-4.63	-4.63	-10.11	7
C10H10	Tricyclo[6.2.0.0]deca-1(8),2,6-triene	74.00	-2.52	-7.37	-11.83	-13.91	-13.91	-6.58	7
C10H12	1,2,6,7-Cyclodecatetraene	85.11	-23.31	-19.45	-23.81	-26.72	-26.72	-8.48	7
C10H12	Dispiro[2.2.2.2]deca-4,9-diene	72.30	-8.22	-11.64	-16.10	-18.36	-18.36	-5.59	7
C10H12	Tetralin	6.22	-1.49	2.85	-1.98	-4.35	-4.34	-4.30	7
C10H14	(1-Methylpropyl) benzene	-4.17	2.69	15.03	4.76	2.15	2.15	3.17	7
C10H14	(2-Methylpropyl) benzene	-5.15	2.42	13.97	4.00	1.38	1.38	2.87	7
C10H14	1,2,3,4-Tetramethyl benzene	-8.61	-1.94	20.73	-1.26	-3.99	-3.99	-2.07	7
C10H14	1,2,3,4-Tetramethylfulvene	19.90	-3.76	14.57	-5.11	-8.00	-8.00	-4.10	7
C10H14	1,2,3,5-Tetramethyl benzene	-10.33	-3.22	16.81	-1.98	-4.59	-4.59	-2.18	7
C10H14	1,2,4,5-Tetramethyl benzene	-11.30	-1.62	19.23	-0.58	-3.20	-3.20	-1.23	7
C10H14	tert-Butyl benzene	-5.42	4.19	19.53	5.51	2.75	2.76	2.75	7
C10H14	Tetrahydrotriquinacene	3.00	-3.58	-4.16	-8.51	-11.43	-11.44	-13.04	7
C10H16	1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene	-5.90	-5.62	16.35	-6.00	-9.10	-9.11	-6.31	7
C10H16	Adamantane	-31.90	3.26	6.92	-1.27	-4.26	-4.26	-12.22	34
C10H16	Camphene	-6.80	5.10	17.55	3.11	-0.07	-0.07	-3.77	7
C10H16	Perhydrotriquinacene	-24.46	-2.00	1.29	-6.80	-9.83	-9.84	-11.93	7
C10H18	1-Methyl-4-(1-methylethyl)-cyclohexene	-26.48	0.55	18.72	-0.54	-3.88	-3.88	-0.67	7
C10H18	4-Methyl-1-(1-methylethyl)-cyclohexene	-26.58	-2.62	15.39	-2.96	-5.73	-5.73	-5.06	7
C10H18	cis-Decalin	-40.45	6.55	16.37	4.31	1.49	1.49	0.26	7
C10H18	Spiro(4-5)decane	-34.68	-2.44	9.05	-4.64	-7.64	-7.64	-9.38	7
C10H18	trans-Decalin	-43.54	3.12	12.97	1.27	-1.47	-1.47	-3.61	7
C10H20	(E)-2,2,5,5-Tetramethyl-3-hexene	-39.90	3.21	32.84	4.10	1.06	1.06	0.74	7
C10H20	(Z)-2,2,5,5-Tetramethyl-3-hexene	-30.30	0.85	31.42	0.12	-3.60	-3.60	1.10	7
C10H20	1-Decene	-29.78	-1.08	18.58	0.98	-0.89	-0.89	1.29	7
C10H20	Butyl cyclohexane	-50.95	2.25	20.28	2.63	0.16	0.16	-0.36	7
C10H20	Pentyl cyclopentane	-45.15	-1.48	16.47	-1.24	-3.47	-3.47	-3.72	7
C10H22	2,2,5,5-Tetramethylhexane	-68.00	7.04	40.81	7.89	4.71	4.70	4.22	7
C10H22	3,3,4,4-Tetramethylhexane	-63.46	9.92	47.32	11.36	7.60	7.60	6.80	7
C10H22	n-Decane	-59.67	0.91	26.89	3.62	1.71	1.71	2.07	7
C11H16	Pentamethylbenzene	-16.10	-2.90	25.20	-2.06	-5.32	-5.32	-3.27	7
C11H22	1,1,4-Trimethylcycloheptane	-50.26	2.49	27.14	1.53	-2.48	-2.53	2.84	7
C11H22	Hexyl cyclopentane	-50.07	-1.66	17.93	-1.32	-3.80	-3.80	-3.77	7
C11H22	Pentyl cyclohexane	-55.88	2.01	21.79	2.54	-0.18	-0.18	-0.44	7
C11H24	Undecane	-64.60	0.74	28.37	3.55	1.39	1.39	2.01	7
C12H8	Acenaphthylene	61.60	10.55	6.09	8.78	5.68	5.68	5.82	7
C12H8	Biphenylene	100.48	5.79	-4.35	-2.14	-4.94	-4.94	4.06	7
C12H10	Acenaphthene	37.40	1.11	0.08	-0.45	-3.56	-3.56	-2.86	7
C12H10	Biphenyl	43.53	2.07	0.87	3.49	0.59	0.59	1.33	15
C12H18	Hexamethylbenzene	-18.50	-6.12	25.68	-5.36	-9.28	-9.28	-7.37	7
C12H24	Hexylcyclohexane	-60.80	1.79	23.17	2.43	-0.54	-0.54	-0.49	7
C12H26	n-Duodecane	-69.24	0.28	29.55	3.19	0.77	0.77	1.65	15
BC12H27	Tri-isobutylborane	-67.00	-1.86	46.82	-5.65	-12.34	-12.34	-	15
BC12H27	Tri-s-butylborane	-58.00	-17.86	16.57	-15.40	-21.26	-21.27	-	15
BC12H27	Tributylborane	-68.60	-4.59	26.44	-2.58	-6.06	-6.06	-	15
C13H10	Fluorene	41.83	7.19	4.42	5.93	2.60	2.60	3.65	7
C13H28	Tri-t-butylmethane	-56.20	6.74	59.62	5.30	-1.21	-1.22	7.95	7
C13H28	Tridecane	-74.45	0.38	31.31	3.39	0.73	0.73	1.87	7
C14H10	Anthracene	55.20	5.18	1.48	4.29	0.56	0.56	1.25	15
C14H10	Diphenylethyne	92.00	8.61	5.23	7.66	4.79	4.79	1.25	7
C14H10	Phenanthrene	49.50	5.08	2.69	4.78	0.91	0.91	1.32	15
C14H12	9,10-Dihydro-phenanthrene	37.07	0.04	0.06	-0.34	-4.34	-4.34	-3.28	7
C14H12	9-Methyl-9H-fluorene	35.38	7.95	8.65	7.29	3.11	3.11	4.15	7
C14H12	Octalene	131.80	-26.44	-32.19	-28.46	-33.45	-33.46	-21.48	7
C14H12	Stilbene	53.36	6.35	5.93	7.33	4.14	4.14	7.41	7
C14H14	1,2,3,4-Tetrahydrophenanthrene	22.07	0.68	3.41	-0.51	-4.57	-4.57	-3.87	7
C14H14	4,4'-Dimethylbiphenyl	26.60	-0.51	7.53	0.63	-3.12	-3.12	-0.50	7
C14H14	Bibenzyl	32.41	2.01	3.89	3.65	0.12	0.12	3.32	7
C14H16	1,4,5,8-Tetramethynaphthalene	19.50	-3.95	14.14	-4.22	-8.76	-8.77	-2.97	7
C14H18	1,2,3,4,5,6,7,8-Octahydro-anthracene	-8.90	-4.05	3.69	-6.45	-10.55	-10.55	-10.17	7
C14H20	Diadamantane	-34.87	2.80	1.03	-5.08	-10.34	-10.34	-22.35	7
C14H24	1,3,5,7-Tetramethyladamantane	-68.00	8.83	28.69	2.79	-2.71	-2.72	-10.02	7
C14H28	(E)-3,4-Di-tert-butyl-3-hexene	-40.22	-7.03	43.78	-6.18	-13.03	-13.03	-5.12	7
C14H28	Cyclotetradecane	-57.18	-7.88	18.40	-7.34	-12.63	-12.64	-1.43	7
C14H28	n-Nonylcyclopentane	-64.85	-2.19	22.36	-1.55	-4.78	-4.78	-3.97	7
C14H28	Octylcyclohexane	-70.65	1.43	26.11	2.27	-1.19	-1.19	-0.64	7
C14H30	3,3,4,4-Tetraethylhexane	-63.46	5.98	55.93	7.12	-0.14	-0.14	9.03	7
C14H30	Octamethylhexane	-59.35	5.08	66.01	4.59	-2.67	-2.67	0.87	7
C14H30	Tetradecane	-79.38	0.21	32.79	3.32	0.41	0.41	1.81	7
C15H12	4-Methylphenanthrene	46.80	3.37	5.73	3.12	-1.50	-1.50	0.87	7
C15H22	1-Methyldiadamantane	-39.85	1.85	5.26	-6.00	-12.15	-12.15	-23.29	7
C15H22	3-Methyladamantane	-37.60	0.26	2.21	-7.25	-13.27	-13.27	-24.12	7
C15H22	4-Methyldiadamantane	-43.53	3.94	6.03	-4.53	-10.35	-10.36	-22.21	7
C15H22	6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-	-24.90	0.79	25.63	0.64	-4.92	-4.92	-4.95	7
C15H30	n-Nonylcyclohexane	-75.58	1.26	27.59	2.20	-1.51	-1.51	-0.72	7
C15H32	Pentadecane	-84.81	0.54	34.77	3.75	0.59	0.59	2.25	7
C16H10	Fluoranthene	69.78	9.20	2.94	6.94	2.04	2.04	3.20	7
C16H10	Pyrene	53.94	8.65	3.82	7.54	2.56	2.56	2.25	7
C16H14	2,7-Dimethylphenanthrene	34.20	0.79	7.37	0.03	-4.74	-4.74	-2.25	7
C16H14	4,5,9,10-Tetrahydropyrene	21.60	5.69	5.85	3.53	-1.58	-1.57	-0.46	7
C16H14	9,10-Dimethylphenanthrene	40.00	-0.07	9.66	-0.38	-5.55	-5.55	-3.54	7
C16H16	(2.2)Metaparacyclophane	52.18	-8.87	-5.09	-5.69	-13.09	-13.09	-6.93	7
C16H16	[2.2]Metacyclophane	40.70	0.91	5.64	4.32	-3.07	-3.07	4.43	7
C16H16	[2.2]Paracyclophane	58.48	-10.85	-7.14	-7.52	-15.69	-15.69	-9.03	7
C16H18	1,2,3,6,7,8-Hexahydropyrene	9.73	-0.10	1.40	-3.99	-9.39	-9.39	-9.26	7
C16H28	Tricyclo[8.2.2.2]-hexadecane	-36.40	3.60	22.18	-2.43	-10.67	-10.66	6.72	7
C16H32	1-Hexadecene	-59.37	-2.10	27.47	0.55	-2.81	-2.81	0.92	7
C16H32	Decylcyclohexane	-80.51	1.08	29.06	2.12	-1.84	-1.84	-0.78	7
C16H32	n-Undecylcyclopentane	-74.70	-2.54	25.30	-1.71	-5.43	-5.44	-4.11	7
C17H34	n-Dodecylcyclopentane	-79.63	-2.72	26.78	-1.78	-5.76	-5.76	-4.18	7
C17H34	Undecylcyclohexane	-85.43	0.90	30.53	2.04	-2.17	-2.17	-0.86	7
C17H36	Heptadecane	-94.15	-0.33	37.21	3.08	-0.58	-0.58	1.60	7
C18H14	p-Terphenyl	66.60	1.40	-1.39	3.29	-1.84	-1.84	0.08	7
C18H18	2,5-Diphenyl-1,5-hexadiene	68.00	-9.37	-3.81	-3.75	-10.84	-11.67	-2.86	7
C18H18	3,4,5,6-Tetramethylphenanthrene	38.30	-9.96	7.64	-7.71	-14.56	-14.57	-11.70	7
C18H20	[3.3]Paracyclophane	30.92	-12.16	-4.59	-7.34	-17.36	-17.36	-6.14	7
C18H22	1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-be	13.70	4.62	26.18	9.08	1.37	1.36	4.67	7
C18H36	Dodecylcyclohexane	-90.36	0.73	32.02	1.97	-2.48	-2.49	-0.90	7
C18H36	n-Tridecylcyclopentane	-84.55	-2.91	28.26	-1.87	-6.09	-6.09	-4.23	7
C18H38	1,1,2,2-Tetra-t-butylethane	-59.90	4.40	75.91	0.27	-11.38	-11.39	11.64	7
C18H38	Octadecane	-99.08	-0.50	38.69	3.01	-0.90	-0.90	1.53	7
BC18H15	Triphenylborane	63.90	-6.66	-5.20	0.48	-6.39	-6.41	-	9
BC18H33	Tricyclohexylborane	-60.30	-15.60	2.91	-18.44	-26.99	-27.01	-	9
BC18H39	Tri-n-hexylborane	-94.40	-9.71	31.49	-6.81	-11.84	-11.84	-	15
C19H20	2,6-Diphenyl-1,6-heptadiene	61.90	-3.61	1.41	-1.56	-7.10	-7.11	-0.65	7
C19H38	n-Tetradecylcyclopentane	-89.48	-3.07	29.74	-1.94	-6.41	-6.42	-4.32	7
C19H38	n-Tridecylcyclohexane	-95.28	0.55	33.49	1.89	-2.82	-2.82	-0.97	7
C19H40	Nonadecane	-104.00	-0.68	40.16	2.92	-1.23	-1.23	1.46	7
C20H14	9,10-Dihydro-9,10[1',2']benzanthracene	76.90	2.72	-3.03	3.16	-4.38	-4.39	-5.92	7
C20H16	3,9-Dimethylbenz[a]anthracene	45.10	8.60	13.14	7.00	0.63	0.63	3.84	7
C20H16	5,6-Dimethyl chrysene	62.70	-2.36	4.77	-2.36	-9.53	-9.54	-6.92	7
C20H16	9,10-Dimethyl-1,2-benzanthracene	66.30	-2.62	4.43	-2.60	-9.77	-9.75	-6.34	7
C20H30	1,3,5-Tri-tert-butyl pentalene	3.40	8.66	46.05	6.63	-1.98	-1.99	0.34	7
C20H30	Hexacyclopropylethane	111.50	3.38	7.25	-10.88	-21.60	-21.61	32.52	7
C20H36	Tetra-tert-butyltetrahedrane	6.20	19.05	58.93	9.96	-2.46	-2.47	30.67	7
C20H38	Meso-3,4-dicyclohexyl-2,5-dimethylhexane	-71.60	-9.91	27.26	-8.89	-19.09	-19.10	-7.44	7
C20H40	Tetradecylcyclohexane	-100.21	0.37	34.97	1.82	-3.14	-3.14	-1.03	7
C20H42	Eicosane	-108.93	-0.85	41.64	2.85	-1.55	-1.55	1.41	7
C21H26	1,8-Paracyclophane	6.90	-3.04	9.82	2.31	-6.85	-6.84	3.09	7
C21H42	Hexadecylcyclopentane	-99.33	-2.23	34.52	-1.18	-6.33	-6.35	-2.69	7
C21H42	Pentadecylcyclohexane	-105.14	0.90	37.26	2.44	-2.90	-2.90	-0.15	7
BC21H45	Tri-n-heptylborane	-108.70	-10.74	35.43	-7.52	-13.30	-13.30	-	15
C22H26	1,1'-Diphenyl-1,1'-bicyclopentyl	26.60	-3.63	7.40	0.05	-10.95	-10.97	-4.75	7
C22H38	DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl	-50.40	-3.97	36.86	-2.42	-14.99	-14.99	-2.98	7
C22H38	Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetrameth	-58.40	4.46	45.89	6.53	-6.06	-6.06	6.47	7
C22H44	n-Hexadecylcyclohexane	-110.06	0.01	37.91	1.66	-3.80	-3.80	-1.18	7
C24H18	p-Quaterphenyl	91.40	-1.05	-5.40	1.35	-6.03	-6.03	-2.91	7
C24H30	1,1'-Diphenyl-1,1'-bicyclohexyl	10.40	-2.30	12.96	2.88	-9.38	-9.39	-3.52	7
C24H32	6,6'-Paracyclophane	-18.50	2.89	20.48	8.06	-1.89	-1.87	11.12	7
BC24H51	Tri-n-octylborane	-123.00	-11.76	39.37	-8.23	-14.76	-14.77	-	15
C25H20	Tetraphenylmethane	93.90	2.91	0.87	11.11	-0.53	-0.54	3.78	7
C26H18	9,9'-Bi-9H-fluorene	95.40	5.98	-2.47	7.79	-4.11	-4.19	3.74	35
C26H22	1,1,1,2-Tetraphenylethane	87.30	2.47	2.92	11.54	-1.44	-1.51	7.37	7
C26H22	1,1,2,2-Tetraphenylethane	85.40	0.52	-1.38	8.99	-3.28	-3.37	7.08	7
C26H26	Pentacyclo hexacosa nonane	78.00	-14.09	-4.71	-5.81	-22.63	-22.68	-5.95	7
C26H38	2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane	-33.30	2.91	53.98	8.10	-3.97	-3.98	0.09	7
C26H54	11-n-butyl docosane	-141.80	2.57	56.68	6.92	-0.09	-0.10	7.15	7
C26H54	5-n-butyl docosane	-140.40	1.27	55.28	5.52	-1.46	-1.46	5.73	7
C28H22	9,9'-Dimethyl-9,9'-bifluorene	94.30	-0.44	0.44	2.90	-11.60	-11.61	-4.09	35
C28H38	1,1-Diphenyl-1,1-bicyclooctyl	16.60	-6.01	19.66	-1.35	-17.77	-17.80	5.20	7
C31H64	11-Decyl heneicosane	-167.30	1.24	64.56	6.83	-1.23	-1.24	6.63	7
C32H50	2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) oc	-60.60	1.35	68.77	11.93	-5.83	-5.90	6.63	7
C32H66	Dotriacontane	-166.50	-4.51	57.80	0.38	-7.00	-7.01	-0.95	7
C34H54	4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane	-50.80	-15.22	55.47	-1.88	-21.23	-21.30	-6.62	7
C38H62	5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decane	-58.60	-24.39	55.56	-10.59	-32.66	-32.84	-11.06	7
C38H62	5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane	-58.60	-21.23	58.72	-5.59	-28.60	-28.66	-5.26	7
N	Nitrogen, cation	448.30	-10.30	-4.76	-4.76	-4.76	-4.76	-2.56	7
N	Nitrogen, atom	113.00	0.00	0.00	0.00	0.00	0.00	0.00	1
NH2	Amidogen	45.50	-3.06	2.04	-1.08	-1.08	-1.08	-1.45	5
NH3	Ammonia	-11.00	6.74	16.80	7.86	7.86	7.86	3.90	5
NH4	Ammonium, cation	155.00	-0.19	11.40	-3.10	-3.10	-3.10	-15.64	36
LiNH2	LiNH2	8.40	9.62	5.29	1.89	1.89	1.89	-	6
BNH6	BH3-NH3	-11.70	-12.84	3.94	-6.66	-6.72	-6.72	-	9
CN	Cyanide	104.00	-0.24	-1.86	-1.86	-1.86	-1.86	4.94	5
CNH	Hydrogen cyanide	32.30	-2.45	0.94	0.94	0.94	0.94	-1.76	5
CNH	Hydrogen isocyanide	46.40	-7.72	0.16	0.16	0.16	0.16	-3.95	37
CNH4	CH2-NH2, cation	178.00	3.13	8.34	4.95	4.93	4.93	-5.71	20
CNH4	CH3-NH.	37.00	-1.83	5.55	0.50	0.49	0.49	2.43	20
CNH4	CH3NH, anion	30.50	0.83	12.72	7.38	7.36	7.36	9.75	24
CNH5	Methylamine	-5.50	2.07	11.31	3.10	3.07	3.07	1.27	15
LiCN	Lithium isocyanide	32.60	-4.53	-1.55	-1.55	-1.55	-1.55	-	21
C2NH3	Acetonitrile	17.70	0.51	7.58	2.81	2.70	2.70	4.06	7
C2NH3	Methyl isocyanide	39.08	-0.17	10.94	6.39	6.32	6.32	6.85	7
C2NH5	Ethyleneimine (Azirane)	30.20	2.09	2.44	-0.64	-0.70	-0.70	6.13	15
C2NH6	Dimethyl nitrogen, anion	24.70	-0.55	16.15	6.16	6.00	6.00	0.67	24
C2NH7	Dimethylamine	-4.43	0.19	11.42	1.35	1.17	1.17	0.60	15
C2NH7	Ethylamine	-11.40	0.06	10.21	0.23	0.04	0.04	-0.32	15
B2C2NH11	N,N-Dimethylamine diborane	-27.90	7.57	27.67	13.64	12.59	12.59	-	15
C3NH3	Acrylonitrile	44.10	-0.35	3.09	1.89	1.63	1.63	2.56	15
C3NH5	Ethyl cyanide	12.10	1.52	10.50	3.92	3.59	3.59	4.72	22
C3NH7	Cyclopropylamine	18.42	-0.34	1.90	-3.99	-4.30	-4.30	0.30	7
C3NH9	Isopropylamine	-20.00	2.41	14.80	1.69	1.21	1.21	0.71	15
C3NH9	n-Propylamine	-16.80	0.58	12.60	1.08	0.68	0.68	0.07	15
C3NH9	Trimethylamine	-5.67	-0.52	15.78	1.23	0.77	0.77	-0.03	15
BC3NH12	Trimethyamine-Borane adduct	-20.30	-12.34	10.66	-5.94	-6.93	-6.93	-	8
BC3NH12	Trimethylborane-Ammonia adduct	-54.10	0.91	25.36	3.13	2.04	2.04	-	8
C4NH5	(E)-2-Butenenitrile	33.63	-0.54	6.22	1.52	1.06	1.06	4.04	7
C4NH5	(Z)-2-Butenenitrile	32.03	1.18	7.87	3.23	2.68	2.68	5.54	7
C4NH5	3-Butenenitrile	37.70	-0.03	4.21	1.66	1.16	1.16	3.75	7
C4NH5	Pyrrole	25.90	0.56	-0.75	-0.15	-0.53	-0.53	-2.92	15
C4NH7	Butanenitrile	7.45	0.99	11.52	3.31	2.75	2.75	4.22	7
C4NH7	Isobutane nitrile	5.60	2.37	14.19	4.40	3.74	3.74	4.59	26
C4NH9	Pyrrolidine	-0.80	-4.76	-0.46	-7.13	-7.75	-7.75	-7.22	15
C4NH11	2-Butylamine	-25.40	3.57	17.81	3.16	2.33	2.33	1.54	7
C4NH11	2-Methyl-1-propylamine	-23.57	4.32	19.18	4.58	3.74	3.74	2.02	7
C4NH11	N-Butylamine	-22.70	3.56	17.44	4.34	3.69	3.69	2.46	7
C4NH11	t-Butylamine	-28.90	4.70	20.50	2.80	1.91	1.91	0.46	15
C5NH5	Pyridine	34.60	-2.86	-1.27	-0.67	-1.28	-1.28	-4.17	15
C5NH7	N-Methyl pyrrole	24.60	1.14	4.14	0.37	-0.43	-0.43	0.85	26
C5NH9	1,2,3,6-Tetrahydropyridine	7.10	3.68	5.10	0.75	-0.13	-0.13	1.74	7
C5NH9	2-Cyanobutane	0.58	2.80	16.53	5.08	4.06	4.06	5.33	7
C5NH9	Butyl cyanide	2.65	0.86	12.95	3.18	2.39	2.39	4.04	7
C5NH9	t-Butylnitrile	-0.79	2.26	17.99	3.59	2.46	2.46	2.55	7
C5NH11	Cyclopentylamine	-13.11	0.30	7.36	-1.76	-2.78	-2.78	-4.81	7
C5NH11	Piperidine	-11.30	-2.54	3.11	-4.84	-5.87	-5.87	-5.26	26
C5NH13	N-Methyl-n-butylamine	-25.90	5.79	21.84	6.92	6.03	6.03	6.25	7
C6NH7	1-Cyclopentenecarbonitrile	37.38	-3.02	1.43	-2.78	-3.77	-3.77	-3.03	7
C6NH7	2-Cyclopentenecarbonitrile	33.90	3.44	5.61	3.28	2.21	2.21	3.11	7
C6NH7	2-Methyl pyridine	23.65	-1.93	3.54	-0.48	-1.51	-1.51	-2.74	7
C6NH7	3-Methyl pyridine	24.76	-2.69	3.76	-0.37	-1.37	-1.37	-3.82	7
C6NH7	4-Methyl pyridine	24.80	-3.51	2.37	-1.78	-2.79	-2.79	-4.06	7
C6NH7	Aniline	20.80	0.60	2.68	1.34	0.24	0.24	-4.46	15
C6NH9	2,5-Dimethyl-1H-pyrrole	9.50	-1.96	4.63	-4.02	-5.27	-5.27	-5.92	7
C6NH9	Cyclopentanecarbonitrile	11.70	-1.01	5.03	-1.06	-2.25	-2.25	-1.35	7
C6NH13	2-Methylpiperidine	-20.19	4.13	12.78	1.77	0.31	0.31	-1.29	7
C6NH13	Cyclohexamethylenimine	-10.80	-4.51	2.58	-7.29	-8.90	-8.91	-5.28	7
C6NH13	Cyclohexanamine	-25.07	4.63	13.32	2.74	1.29	1.29	-0.84	7
C6NH15	Di-n-propylamine	-27.84	1.72	19.41	2.80	1.66	1.66	2.31	7
C6NH15	Diiospropylamine	-32.58	1.97	20.68	0.21	-1.51	-1.51	1.98	7
C6NH15	Triethylamine	-22.06	1.00	19.81	-0.95	-3.13	-3.13	3.30	15
BC6NH18	Trimethylborane-Trimethylamine	-52.60	-3.55	32.35	2.32	-0.55	-0.55	-	8
C7NH5	Phenyl cyanide	51.50	2.03	2.66	3.77	2.52	2.52	2.97	15
C7NH9	1-Cyclohexenecarbonitrile	24.27	0.84	6.40	0.85	-0.63	-0.63	0.83	7
C7NH9	2,6-Dimethylpyridine	13.42	-1.76	7.48	-1.14	-2.60	-2.60	-1.95	7
C7NH9	2-Cyclohexenecarbonitrile	26.22	2.27	5.75	1.99	0.36	0.36	1.94	7
C7NH9	Benzylamine	20.98	0.12	3.15	-0.12	-1.74	-1.74	-1.15	7
C7NH9	m-Toluidine	14.60	-3.29	2.44	-3.92	-5.44	-5.44	-7.69	7
C7NH9	N-Methylaniline	20.10	1.93	6.35	2.33	0.87	0.87	0.50	7
C7NH9	o-Toluidine	12.70	0.46	7.45	0.85	-0.75	-0.75	-4.68	7
C7NH9	p-Toluidine	9.99	2.33	8.93	2.48	0.97	0.97	-2.68	7
C7NH11	Cyanocyclohexane	-0.90	3.89	11.23	3.95	2.29	2.29	2.76	7
C7NH11	Cyclohexanecarbonitrile	-0.85	3.84	11.17	3.90	2.24	2.24	2.71	7
C7NH13	Hexahydro-1H-pyrrolizine	-0.93	-7.78	-4.06	-13.01	-15.09	-15.09	-13.98	7
C7NH13	n-Heptanenitrile	-7.40	0.71	16.13	3.26	1.97	1.97	4.11	7
C7NH17	Isopropylbutylamine	-39.44	5.67	25.44	5.59	3.96	3.96	6.01	7
C8NH11	1-Norbornylcyanide	17.98	2.58	7.70	1.12	-0.88	-0.88	-5.05	7
C8NH11	1-Norbornylisocyanide	39.60	-3.35	4.72	-1.76	-3.79	-3.79	-6.65	7
C8NH11	5-Ethyl-2-methyl-pyridine	8.34	0.15	12.65	2.20	0.44	0.44	-0.65	7
C8NH11	N,N-Dimethyl aniline	24.02	-0.81	9.33	0.03	-1.95	-1.95	-0.16	7
C8NH11	N-Ethyl aniline	13.40	0.92	6.58	0.76	-1.23	-1.23	0.79	7
C8NH15	3-Azabicyclo[3.2.2]nonane	-10.44	-2.09	1.86	-7.38	-10.11	-10.12	-8.69	7
C8NH15	n-Heptyl cyanide	-12.10	0.29	17.39	2.96	1.42	1.42	3.81	7
C8NH17	N-(2-Methylpropylidene)-butylamine	-21.80	0.73	24.01	4.72	2.89	2.89	4.18	7
C8NH19	2-Methyl-N-(2-methylpropyl)-1-propanamine	-43.21	6.11	29.48	6.67	4.52	4.52	5.37	7
C8NH19	Di-sec-butylamine	-43.88	3.69	26.53	2.79	0.29	0.29	5.17	7
C8NH19	Dibutylamine	-40.89	4.83	25.72	6.00	4.37	4.37	5.45	7
C8NH19	N-(2-Methylpropyl)-1-butanamine	-41.80	5.42	27.44	6.30	4.41	4.41	5.06	7
C8NH19	n-Octylamine	-41.46	1.92	22.40	3.08	1.45	1.44	1.25	7
C9NH7	Isoquinoline	48.90	-0.31	-0.55	1.16	-0.87	-0.87	-3.71	7
C9NH7	Quinoline	47.92	1.77	1.08	2.78	0.75	0.75	-2.08	7
C9NH9	2,6-Dimethylbenzonitrile	34.94	-1.63	8.03	-0.13	-2.50	-2.50	0.93	7
C9NH11	(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri	36.20	-1.90	-0.75	-3.43	-6.05	-6.05	-8.50	7
C9NH11	(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri	36.60	-2.49	-1.44	-4.01	-6.64	-6.64	-8.78	7
C9NH11	1,2,3,4-Tetrahydroquinoline	19.60	-2.80	-1.77	-4.86	-7.20	-7.20	-8.67	7
C9NH11	5,6,7,8-Tetrahydroquinoline	16.96	-4.14	0.99	-3.89	-6.11	-6.12	-7.91	7
C9NH13	N,N-Dimethyl m-toluidine	17.40	-4.10	10.21	-3.83	-6.26	-6.26	-3.03	7
C9NH13	N,N-Dimethyl p-toluidine	16.50	-2.16	12.66	-1.39	-3.79	-3.79	-1.92	7
C9NH13	N-Ethyl m-toluidine	7.29	-2.99	6.84	-3.70	-6.17	-6.17	-2.48	7
C9NH17	cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine	-15.90	-5.00	4.03	-10.94	-14.21	-14.22	-12.20	7
C9NH17	Decahydro trans-quinoline	-26.99	-0.37	5.40	-4.47	-7.16	-7.16	-6.71	7
C9NH19	2,2,6,6-Tetramethyl piperidine	-38.22	1.78	20.38	-3.87	-7.34	-7.38	-5.46	7
C10NH9	2-Methyl-quinoline	38.03	1.64	4.69	1.79	-0.69	-0.69	-1.64	7
C10NH9	4-Methyl-quinoline	38.74	1.03	5.13	2.01	-0.56	-0.56	-1.88	7
C10NH9	6-Methyl-quinoline	38.48	1.48	5.17	2.13	-0.33	-0.33	-2.18	7
C10NH9	8-Methyl-quinoline	40.08	0.40	4.48	1.53	-1.06	-1.06	-3.34	7
C10NH11	2,4,6-Trimethyl-benzonitrile	25.43	-2.47	11.17	-1.70	-4.52	-4.52	0.81	7
C10NH11	2,4,6-Trimethylphenyl isocyanide	56.60	-15.26	2.45	-10.44	-13.21	-13.21	-9.95	7
C10NH15	N,N-Diethyl aniline	14.80	-5.47	7.63	-5.38	-8.78	-8.77	-2.46	7
C10NH19	n-Nonyl cyanide	-21.90	-0.10	20.30	2.77	0.73	0.73	3.63	7
C11NH11	2,6-Dimethyl quinoline	28.90	1.12	8.68	1.05	-1.87	-1.87	-2.02	7
C11NH11	2,7-Dimethyl quinoline	29.11	0.68	7.96	0.35	-2.57	-2.57	-2.27	7
C11NH15	1-Adamantyl cyanide	-1.80	2.60	5.10	-1.96	-5.78	-5.78	-11.32	7
C11NH15	1-Adamantyl isocyanide	17.48	-0.82	4.32	-2.71	-6.48	-6.48	-9.47	7
C11NH17	2-Methyl-6-t-butylaniline	-10.70	4.32	27.43	4.19	0.14	0.14	-1.07	7
C11NH21	n-Undecanenitrile	-27.10	0.00	22.05	2.97	0.68	0.69	3.84	7
C12NH9	Carbazole	50.10	5.97	0.28	3.23	-0.13	-0.13	-2.46	7
C12NH11	2-Biphenylamine	44.08	-0.43	-0.32	0.54	-3.15	-3.18	-5.73	7
C12NH11	Biphenylamine	48.20	2.12	-1.13	1.40	-1.81	-1.83	-2.07	7
C12NH23	2-n-Butyl-2-methylhexanenitrile	-31.84	0.34	28.82	3.61	-0.36	-0.37	4.31	7
C13NH9	6,7-Benzoquinoline	58.20	5.96	4.26	6.61	2.94	2.94	0.12	7
C13NH9	a-Benzoquinoline	59.85	4.11	1.59	4.52	0.83	0.83	-1.99	7
C13NH9	Acridine	65.46	6.24	2.60	5.45	1.90	1.90	-0.01	7
C13NH9	Benzo[f]quinoline	55.90	8.66	6.53	8.80	5.09	5.09	2.80	7
C13NH9	Phenanthridine	57.48	6.68	4.98	7.33	3.66	3.66	0.84	7
C13NH11	N-Methylcarbazole	47.60	8.13	7.57	6.18	2.09	2.10	2.99	7
C13NH15	1,2,3,4-Tetrahydro-N-methylcarbazole	22.30	3.47	7.87	0.20	-4.14	-4.14	-3.12	7
C14NH13	9-Ethyl-9H-carbazole	40.56	7.32	8.14	5.35	0.46	0.48	3.45	7
C14NH27	Tetradecanenitrile	-41.78	-0.63	26.38	2.64	-0.39	-0.39	3.54	7
C16NH35	Dioctylamine	-76.53	-0.35	33.75	1.61	-2.02	-2.02	1.14	7
C18NH15	Triphenylamine	78.10	1.30	-4.16	1.88	-4.95	-4.96	-2.30	7
C24NH51	Trioctylamine	-114.00	0.26	51.95	4.35	-2.32	-2.31	4.96	7
N2	Nitrogen	0.00	32.99	40.57	40.57	40.57	40.57	31.79	2
N2H2	Diazene	36.00	7.51	12.15	12.18	12.18	12.18	11.62	38
N2H4	Hydrazine	22.80	-7.49	-1.34	-7.57	-7.59	-7.59	-0.33	5
CN2H2	Diazomethane	71.00	-15.03	-11.60	-12.98	-13.05	-13.05	-11.93	15
CN2H2	N=N-CH2-	79.00	14.87	18.52	17.14	17.13	17.13	22.22	39
CN2H6	Methylhydrazine	22.60	-8.16	-0.49	-8.54	-8.70	-8.70	-1.35	15
C2N2	Cyanogen	73.80	-2.31	0.26	0.36	0.25	0.25	-0.57	15
C2N2H8	1,1-Dimethylhydrazine	20.00	-7.18	5.02	-7.50	-7.95	-7.95	-1.80	15
C2N2H8	1,2-Dimethylhydrazine	22.00	-8.47	1.05	-8.83	-9.21	-9.21	-1.43	15
C2N2H8	Ethylenediamine	-4.10	1.00	8.68	-0.49	-1.02	-1.06	-1.27	7
C3N2H4	1H-Pyrazole	42.90	1.89	-0.59	-0.07	-0.39	-0.39	-0.05	7
C3N2H4	Imidazole	31.76	1.46	1.77	2.27	1.96	1.96	-3.81	7
C3N2H10	1,2-Propanediamine	-12.81	1.50	11.99	-0.33	-1.24	-1.19	-1.79	7
C4N2	Dicyanoacetylene	126.50	0.11	1.37	1.67	1.35	1.35	-3.95	15
C4N2H2	Fumaronitrile	81.30	-3.72	-2.14	-1.55	-2.10	-2.10	0.00	15
C4N2H4	1,3-Diazine	47.00	-6.80	-2.44	-1.88	-2.37	-2.37	-8.04	15
C4N2H4	Pyrazine	46.90	-2.55	0.06	0.65	0.13	0.13	-6.25	15
C4N2H4	Pyridazine	66.50	-13.35	-11.84	-11.32	-11.84	-11.84	-15.94	15
C4N2H4	Succinonitrile	50.11	-1.37	3.29	0.76	0.09	0.09	3.07	7
C4N2H6	2-Methyl-1H-imidazole	21.50	2.26	6.07	1.95	1.22	1.22	-3.24	7
C4N2H8	(Dimethylamino) acetonitrile	27.34	0.88	12.77	2.29	1.34	1.34	2.43	7
C4N2H8	1,4,5,6-Tetrahydropyrimidine	13.20	-0.82	4.43	0.12	-0.71	-0.71	-2.74	7
C4N2H10	Piperazine	6.00	-0.79	1.34	-4.63	-5.64	-5.64	-5.47	7
C5N2H6	2-Aminopyridine	28.23	-0.05	3.54	2.34	1.33	1.33	-5.92	7
C5N2H6	3-Aminopyridine	34.46	-3.04	-0.19	-1.79	-2.76	-2.76	-10.39	7
C5N2H6	4-Aminopyridine	31.05	-3.20	-0.29	-1.61	-2.59	-2.59	-9.43	7
C5N2H6	Dimethyl propanedinitrile	47.12	-1.95	8.59	-0.35	-1.61	-1.61	-1.37	7
C5N2H8	2-Ethyl-1H-imidazole	16.30	2.51	8.29	2.63	1.44	1.44	-2.91	7
C5N2H10	Diethylcyanamide	15.20	3.86	18.11	5.76	4.43	4.43	4.54	7
C5N2H12	Butylmethyldiazene	18.86	-5.19	12.83	-1.43	-2.48	-2.48	1.35	7
C5N2H14	N,N-Dimethyl-1,3-propanediamine	-8.29	1.70	19.28	2.02	0.68	0.68	0.87	7
C6N2H4	2-Cyanopyridine	67.09	0.38	1.14	2.14	1.01	1.01	-2.07	7
C6N2H4	3-Cyanopyridine	66.42	-2.48	-0.88	0.24	-0.89	-0.89	-3.45	7
C6N2H4	4-Cyanopyridine	67.76	-2.86	-1.65	-0.54	-1.68	-1.68	-3.97	7
C6N2H8	2,3-Dimethyl pyrazine	30.11	-4.24	8.24	-1.63	-3.08	-3.08	-6.94	7
C6N2H8	Hexanedinitrile	35.70	0.36	8.83	3.24	2.08	2.08	6.12	7
C6N2H8	Phenylhydrazine	48.49	-4.84	-4.97	-6.64	-8.06	-8.06	-3.10	7
C6N2H12	3(Dimethylamino) propanenitrile	21.60	-5.65	10.00	-3.81	-5.30	-5.30	-2.19	7
C6N2H12	Tetramethyldiazetine	35.90	9.18	22.58	3.62	1.67	1.67	1.22	7
C6N2H12	Triethylenediamine	11.50	-0.66	2.17	-6.38	-8.31	-8.31	-8.30	7
C6N2H14	1,2-Diisopropyldiazene	8.60	-1.87	18.56	-0.56	-2.29	-2.29	0.97	7
C6N2H14	Dipropyldiazene	12.40	-4.16	15.55	-0.57	-1.90	-1.90	2.28	7
C7N2H6	1H-Benzimidazole	43.43	8.07	6.14	7.68	6.05	6.05	-0.24	7
C7N2H6	1H-Indazole	58.08	4.99	0.34	2.00	0.36	0.36	0.27	7
C7N2H10	1-Methyl-1-phenylhydrazine	50.38	-4.56	-0.43	-6.67	-8.60	-8.60	-2.69	7
C7N2H10	t-Butylmalononitrile	30.29	3.39	18.14	4.86	2.55	2.55	3.94	7
C7N2H10	Trimethyl pyrazine	17.80	-3.01	12.80	-0.38	-2.21	-2.21	-6.02	7
C7N2H12	1-Piperidineacetonitrile	19.80	3.11	9.91	1.75	-0.26	-0.26	0.03	7
C7N2H14	3,3,5,5-Tetramethyl-1-pyrazoline	9.40	-4.14	12.93	-6.73	-9.39	-9.39	-11.23	7
C8N2H4	m-Dicyanobenzene	86.69	-0.46	0.16	1.81	0.01	0.01	0.89	7
C8N2H4	o-Dicyanobenzene	87.83	-0.01	0.57	2.29	0.33	0.33	0.90	7
C8N2H4	p-Dicyanobenzene	85.64	0.39	1.08	2.73	0.93	0.93	1.96	7
C8N2H6	Phthalazine	78.85	-9.44	-9.35	-7.71	-9.59	-9.59	-13.67	7
C8N2H6	Quinazoline	58.10	-0.09	2.07	3.74	1.88	1.88	-4.14	7
C8N2H6	Quinoxaline	57.43	5.65	5.70	7.36	5.46	5.46	-1.02	7
C8N2H12	n-Pentylmalonodinitrile	32.45	-1.09	11.97	1.52	-0.40	-0.40	1.77	7
C8N2H12	Tetramethylbutanedinitrile	24.05	1.35	21.51	3.52	0.40	0.40	1.99	7
C8N2H12	Tetramethylpyrazine	13.10	-6.39	15.02	-3.90	-6.29	-6.29	-8.89	7
C8N2H14	1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene	22.08	-7.34	3.53	-11.05	-13.73	-13.73	-19.54	7
C8N2H16	3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazin	10.00	-12.08	7.53	-13.82	-16.96	-16.96	-19.51	7
C8N2H18	Di-n-butyldiazene	2.19	-3.78	19.06	-0.15	-1.96	-1.97	2.57	7
C8N2H18	Di-tert-butyldiazene	-8.70	2.64	30.40	2.35	-0.59	-0.59	1.61	7
C8N2H20	1,2-Dibutylhydrazine	-14.20	-4.62	13.83	-5.98	-8.35	-8.36	2.32	7
C9N2H8	3-Quinolinamine	49.81	-0.44	-0.01	-0.50	-2.92	-2.92	-10.23	7
C9N2H8	5-Quinolinamine	50.33	-1.52	-0.23	-1.01	-3.55	-3.55	-10.09	7
C9N2H8	6-Quinolinamine	49.26	-1.13	-0.83	-1.31	-3.74	-3.74	-10.39	7
C9N2H8	8-Quinolinamine	44.84	1.85	3.19	3.18	0.57	0.59	-7.42	7
C9N2H18	2-(Diethylamino)-pentanenitrile	-1.10	1.65	23.42	3.38	0.04	0.04	4.73	7
C10N2H8	2,2-Bipyridyl	69.10	-2.65	-3.09	-0.93	-3.42	-3.42	-8.15	7
C10N2H8	2,4-Bipyridyl	67.93	-1.33	-0.72	0.82	-1.68	-1.69	-5.97	7
C10N2H8	4,4'-Bipyridine	70.05	-6.05	-5.53	-2.95	-5.58	-5.59	-9.72	7
C10N2H10	2,3-Dimethyl quinoxaline	41.32	2.62	11.62	3.87	0.99	0.99	-2.47	7
C10N2H12	alpha N,N-dimethylamino phenylacetonitrile	52.66	-5.76	5.69	-4.30	-7.25	-7.25	-3.01	7
C10N2H16	Ethyl(1,1-dimethylpropyl)malonodinitrile	14.64	5.79	30.35	8.95	4.73	4.73	6.15	7
C10N2H16	Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile	15.31	2.90	27.93	6.44	2.15	2.15	4.18	7
C10N2H16	Methyl(1,1,2-trimethylpropyl)malonodinitrile	18.96	3.52	30.09	6.13	1.70	1.70	4.04	7
C12N2H8	Phenazine	80.90	5.32	1.92	4.74	1.35	1.35	-3.88	7
C12N2H8	Phenazone	89.90	-3.66	-6.31	-3.85	-7.33	-7.33	-12.70	7
C12N2H10	cis-Azobenzene	107.70	-17.67	-19.24	-15.75	-19.49	-19.52	-21.17	7
C12N2H10	Diphenyl diazene	96.90	-1.56	-3.62	-0.99	-3.92	-3.92	-2.94	7
C12N2H12	4,4'-Dimethyl-2,2'-bipyridine	50.02	-4.19	3.90	-3.35	-6.73	-6.73	-8.29	7
C12N2H20	1,(1-Piperidinyl) cyclohexanecarbonitrile	0.84	4.06	14.29	0.10	-4.73	-4.73	-3.91	7
LiC12N2H23	Li(I)(Cp)N2 (SIJNII)	-18.00	-5.81	24.36	1.69	-4.14	-4.20	-	9
C13N2H16	a-Phenyl-1-piperidineacetonitrile	45.43	3.13	5.52	1.72	-3.14	-3.15	-1.37	7
LiC14N2H25	Li(I)N2C5 (FAGCAR)	26.60	-18.03	4.14	-14.13	-21.18	-21.22	-	9
C18N2H12	2,2'-Biquinoline	101.80	0.78	-4.19	0.38	-5.20	-5.20	-8.91	7
C20N2H36	Tetraisobutylsuccinonitrile	-26.70	-6.48	42.45	1.97	-9.51	-10.30	6.59	7
N3	Azide	99.00	7.94	10.63	10.63	10.63	10.63	-0.39	40
N3H	Hydrazoic acid	70.30	2.96	3.74	3.81	3.77	3.77	1.02	41
B3N3H6	Borazole	-122.20	0.57	-0.30	0.31	-0.66	-0.66	-	8
C3N3H3	1,3,5-Triazine	53.98	-4.53	4.61	5.10	4.73	4.73	-4.37	7
C5N3H	Ethylenetricarbonitrile	124.40	-7.62	-6.12	-5.07	-6.17	-6.17	-5.19	7
C5N3H3	1,1,1-Ethanetricarbonitrile	100.97	-6.19	-0.98	-4.71	-6.08	-6.08	-7.21	7
BC6N3H18	Trisdimethylaminoborane	-65.90	7.64	40.23	13.89	10.04	10.02	-	15
C9N3H3	1,3,5-Tricyanobenzene	121.80	-0.99	-0.41	1.79	-0.59	-0.59	0.36	7
C11N3H7	1,1,1-Tricyano-2-phenyl ethane	129.24	-4.59	-4.78	-2.94	-6.59	-6.59	-5.54	7
C15N3H11	2,2',6',2'-Terpyridine	94.30	6.50	4.40	8.35	3.71	3.72	-3.50	7
LiC15N3H28	Li(I)N3C (DANKUY)	18.90	-2.72	22.70	-2.11	-8.90	-8.93	-	9
CN4H2	1-H Tetrazole	76.60	-1.55	3.51	3.78	3.61	3.61	-1.03	7
CN4H2	2-H-Tetrazole	79.95	-3.60	-0.30	-0.04	-0.20	-0.20	-2.32	15
C6N4	Tetracyanoethylene	168.50	-10.47	-9.29	-7.76	-9.49	-9.49	-9.71	7
C6N4H12	1,3,5,7-Tetraazaadamantane	47.60	-16.19	-12.25	-19.63	-22.15	-22.16	-21.97	7
LiC12N4H32	Li(I)N4(+) (PIKWAH)	50.10	-7.07	29.37	-10.92	-19.02	-19.76	-	9
C3N6H6	Melamine	12.40	20.07	34.64	30.09	28.49	28.49	4.57	15
O	Oxygen, atom	59.56	0.00	0.00	0.00	0.00	0.00	0.00	1
HO	Hydroxyl radical	9.50	-2.24	3.82	3.82	3.82	3.82	-6.71	40
HO	Hydroxide, anion	-33.20	-0.65	0.17	0.17	0.17	0.17	23.66	24
H2O	Water	-57.80	0.00	7.74	3.49	3.49	3.49	-0.06	5
H3O	Hydronium, cation	138.90	12.41	15.86	8.25	8.25	8.25	4.72	5
LiO	Lithium oxide (LiO)	18.10	0.18	-3.95	-3.95	-3.95	-3.95	-	3
LiHO	Lithium hydroxide	-56.90	-2.31	-1.19	-1.19	-1.19	-1.19	-	3
Li2O	Lithium oxide (Li2O)	-38.40	-7.78	-16.43	-16.43	-16.43	-16.43	-	3
BeHO	Beryllium hydroxide	-27.40	6.88	-1.23	-1.23	-1.23	-1.23	-	5
Be2O	Beryllium oxide	-15.00	31.09	2.22	2.22	2.22	2.22	-	5
BO	Boron oxide	6.00	-10.77	-17.51	-17.51	-17.51	-17.51	-	8
BH3O	Hydroxyborane	-69.40	6.23	7.25	6.81	6.80	6.80	-	11
CO	Carbon monoxide	-26.42	8.11	12.70	12.70	12.70	12.70	12.55	5
CHO	HCO, cation	199.00	-16.64	-16.53	-16.52	-16.53	-16.53	-21.84	40
CHO	HCO	10.40	-12.94	-13.98	-13.98	-13.98	-13.98	-15.31	5
CH2O	Formaldehyde	-25.95	0.41	6.48	5.25	5.25	5.25	-3.56	15
CH3O	CH2OH, cation	168.00	-0.28	0.58	-0.40	-0.41	-0.41	-5.65	17
CH3O	Methoxy, radical	-0.50	-2.10	5.94	1.41	1.40	1.40	-4.57	20
CH3O	Methoxy, anion	-36.00	4.03	7.02	2.01	2.01	2.01	6.58	24
CH4O	Methanol	-48.10	-0.84	4.58	-0.24	-0.25	-0.25	-2.03	15
LiCH3O	Lithium methoxide	-53.90	1.90	7.94	3.28	3.28	3.28	-	21
BCH3O	BH3CO	-26.60	-15.77	-0.90	-2.96	-3.08	-3.08	-	8
C2H2O	Ketene	-11.40	-7.37	-5.61	-7.09	-7.16	-7.16	1.05	15
C2H4O	Acetaldehyde	-39.73	-1.40	6.59	1.54	1.46	1.46	-1.26	15
C2H4O	Ethylene oxide	-12.58	1.32	5.25	2.52	2.48	2.48	7.80	15
C2H5O	Ethoxy, anion	-47.50	3.33	7.99	1.22	1.13	1.13	9.86	24
C2H6O	Dimethyl ether	-43.99	-1.01	7.27	-1.79	-1.94	-1.94	-1.12	15
C2H6O	Ethanol	-56.20	0.33	8.10	1.31	1.17	1.17	0.40	15
C3H6O	Acetone	-51.99	-3.48	7.36	-2.45	-2.74	-2.74	-0.72	15
C3H6O	Propanal	-45.50	-0.45	9.81	3.02	2.77	2.77	-0.27	15
C3H6O	Trimethylene oxide	-19.25	-6.12	-5.36	-9.83	-10.00	-10.00	-6.28	15
C3H8O	Isopropanol	-65.10	-2.07	7.93	-2.06	-2.42	-2.42	-1.67	15
C3H8O	Methyl ethyl ether	-51.70	-0.24	10.52	-0.50	-0.86	-0.86	1.09	26
C3H8O	Propanol	-61.20	-0.99	8.08	-0.23	-0.59	-0.60	-1.39	15
C4H4O	Acetyl acetylene	15.60	0.86	4.95	0.39	-0.04	-0.04	-8.78	26
C4H4O	Furan	-8.30	2.64	-0.55	0.00	-0.29	-0.29	1.32	15
C4H6O	2,3-Dihydrofuran	-17.27	-7.82	-7.39	-10.01	-10.38	-10.38	-8.33	7
C4H6O	Crotonaldehyde	-24.00	-1.40	5.92	1.16	0.75	0.75	-1.08	26
C4H6O	Divinyl ether	-3.27	-3.80	-0.85	-4.01	-4.53	-4.53	1.00	15
C4H8O	Butanal	-48.90	-1.91	9.84	1.46	0.98	0.98	-1.86	15
C4H8O	Isobutanal	-51.60	0.47	13.77	4.01	3.38	3.38	-0.84	26
C4H8O	Methyl ethyl ketone	-57.10	-2.31	11.05	-0.37	-0.88	-0.88	-0.26	26
C4H8O	Tetrahydrofuran	-44.02	-4.95	-1.25	-7.35	-7.88	-7.88	-6.25	15
C4H10O	Diethyl ether	-60.30	1.44	14.69	1.78	1.16	1.16	4.21	15
C4H10O	t-Butanol	-74.70	-0.04	14.17	-0.41	-1.16	-1.16	-0.65	15
C5H8O	2,3-Dihydro-5-methyl-furan	-31.10	-4.84	0.45	-6.77	-7.50	-7.50	-3.74	7
C5H8O	2-Ethylacrolein	-31.40	3.26	14.75	6.99	6.23	6.23	1.34	7
C5H8O	3,4-Dihydro-2H-pyran	-27.00	-7.54	-5.73	-9.81	-10.56	-10.57	-7.69	7
C5H8O	3-Penten-2-one	-32.60	-7.81	2.83	-6.67	-7.34	-7.34	-4.75	7
C5H8O	Cyclopentanone	-46.03	-7.60	-1.65	-7.89	-8.61	-8.61	-8.09	15
C5H10O	Diethyl ketone	-61.60	-1.70	14.22	1.26	0.50	0.50	-0.35	26
C5H10O	Tetrahydropyran	-53.40	-2.60	2.39	-4.97	-5.85	-5.85	-4.27	15
C5H12O	t-Butyl methyl ether	-67.80	-0.39	16.90	-1.97	-3.18	-3.18	0.20	26
C6H5O	Phenoxy, anion	-40.50	-10.36	-11.48	-10.62	-11.47	-11.47	0.61	24
C6H6O	Phenol	-23.04	0.88	1.00	1.87	0.92	0.92	0.01	15
C6H10O	4-Methyl-3-penten-2-one	-42.60	-7.75	5.63	-8.66	-9.80	-9.80	-2.22	7
C6H10O	Cyclohexanone	-54.04	-5.50	1.70	-5.79	-7.00	-6.99	-6.57	15
C6H12O	Methyl neopentyl ketone	-76.60	6.46	27.72	8.66	7.13	7.14	5.61	7
C6H14O	Di-isopropyl ether	-76.30	0.17	18.30	-0.78	-2.47	-2.47	4.25	26
C7H6O	Benzaldehyde	-8.80	2.68	4.79	5.84	4.64	4.64	-0.27	15
C7H8O	Anisole	-17.30	0.23	3.74	0.37	-0.93	-0.93	1.92	15
C7H8O	m-Cresol	-31.94	-0.34	3.79	-0.10	-1.47	-1.47	-0.56	7
C7H8O	o-Cresol	-30.67	-0.11	5.31	1.52	0.11	0.11	-1.13	7
C7H8O	p-Cresol	-29.94	-1.32	3.67	-0.23	-1.59	-1.59	-2.28	7
C7H10O	2-Methyl-5-hexen-3-yn-2-ol	11.00	-4.01	4.60	-5.66	-7.02	-7.02	-11.06	7
C7H10O	2-Norbornanone	-40.80	0.52	4.12	-0.91	-2.33	-2.33	-7.14	7
C7H10O	cis-2,3-Epoxybicyclo[2.2.1]heptane	-12.90	10.78	12.45	9.14	7.82	7.82	7.94	7
C7H10O	Norbornan-7-one	-32.00	-5.40	-1.60	-6.86	-8.35	-8.35	-13.02	7
C7H12O	1-Methoxy cyclohexene	-38.47	-6.82	1.35	-8.68	-10.19	-10.19	-6.69	7
C7H12O	Bicyclo[2.2.1]heptan-7-ol	-52.00	-0.53	2.97	-2.53	-4.10	-4.10	-9.91	7
C7H12O	cis-1,2-Epoxycycloheptane	-36.40	4.48	10.26	2.75	1.04	1.04	9.86	7
C7H12O	Cycloheptanone	-59.30	-1.32	7.40	-1.79	-3.64	-3.64	-0.95	7
C7H14O	2,4-Dimethyl 3-pentanone	-74.40	0.69	23.31	4.54	2.49	2.49	0.47	7
C7H14O	2-Methyl cis-cyclohexanol	-71.87	-4.46	5.31	-5.78	-7.71	-7.71	-7.61	7
C7H14O	3,3-Dimethyl-2-pentanone	-72.60	-1.42	22.31	1.24	-0.79	-0.79	-1.29	7
C7H14O	4-Heptanone	-71.30	-2.85	16.19	-0.08	-1.36	-1.36	-1.01	7
C7H14O	Heptanal	-63.10	-3.02	13.71	0.67	-0.55	-0.55	-2.65	7
C7H14O	t-Butyl ethyl ketone	-75.00	0.78	24.94	4.15	2.30	2.30	0.19	7
C7H16O	n-Heptanol	-81.20	-0.10	15.97	1.22	-0.09	-0.09	0.32	7
C7H16O	t-Butyl isopropyl ether	-85.50	1.81	24.43	0.80	-1.44	-1.44	5.42	7
C8H6O	Benzofuran	3.30	6.53	3.24	4.79	3.21	3.21	4.55	7
C8H8O	1,3-Dihydro isobenzofuran	-7.20	-5.00	-6.64	-7.58	-9.20	-9.20	-6.75	7
C8H8O	1-Phenylethenol	-11.00	1.84	3.37	2.87	1.18	1.18	3.19	7
C8H8O	2,3-Dihydro-benzofuran	-11.10	-3.76	-3.72	-5.20	-6.81	-6.81	-4.92	7
C8H8O	Acetophenone	-20.70	1.01	6.62	2.90	1.32	1.32	1.26	7
C8H10O	2,3-Dimethyl phenol	-37.59	-2.11	9.13	-1.26	-3.18	-3.18	-2.99	7
C8H10O	2,4-Dimethyl phenol	-38.95	-0.74	10.23	0.29	-1.54	-1.54	-1.77	7
C8H10O	2,5-Dimethyl phenol	-38.70	-1.68	8.81	-1.14	-2.97	-2.97	-2.30	7
C8H10O	2,6-Dimethyl phenol	-38.68	-0.50	11.04	1.10	-0.79	-0.79	-1.59	7
C8H10O	2-Ethyl phenol	-34.71	-0.23	7.18	1.66	-0.13	-0.13	-0.69	7
C8H10O	3,4-Dimethyl phenol	-37.44	-1.99	8.36	-1.61	-3.52	-3.52	-2.79	7
C8H10O	3,5-Dimethyl phenol	-38.63	-3.80	4.24	-4.37	-6.18	-6.18	-3.36	7
C8H10O	3-Ethyl phenol	-34.94	-1.95	4.36	-0.91	-2.76	-2.76	-2.03	7
C8H10O	4-Ethyl phenol	-34.48	-1.58	5.33	0.02	-1.82	-1.82	-2.28	7
C8H10O	Benzyl alcohol	-22.60	-8.31	-6.56	-8.22	-9.98	-9.98	-8.42	7
C8H10O	Ethoxybenzene	-24.30	-0.12	5.79	0.50	-1.12	-1.12	3.46	7
C8H10O	Phenetole	-26.30	1.00	6.76	1.41	-0.37	-0.37	4.45	15
C8H12O	1-Methylnorcamphor	-48.90	1.08	8.63	-0.76	-2.79	-2.79	-7.95	7
C8H12O	Bicyclo[2.2.2]octanone	-52.20	-4.21	0.52	-6.16	-8.33	-8.33	-11.21	7
C8H12O	Bicyclo[3.2.1]octan-2-one	-52.00	-2.47	2.52	-4.15	-6.21	-6.21	-9.20	7
C8H12O	Bicyclo[3.2.1]octan-3-one	-52.90	-3.45	0.67	-6.01	-8.07	-8.07	-9.55	7
C8H12O	Bicyclo[3.2.1]octan-8-one	-46.20	-6.16	-1.04	-7.84	-9.95	-9.95	-13.27	7
C8H12O	cis-Bicyclo[3.3.0]-octan-2-one	-55.00	-2.96	1.60	-5.21	-7.28	-7.28	-7.57	7
C8H12O	trans-Bicyclo[3.3.0]-octan-2-one	-49.40	4.23	8.74	2.06	0.16	0.16	-0.61	7
C8H14O	3-Oxabicyclo[3,2,2]nonane	-53.20	-1.75	1.72	-6.58	-9.06	-9.06	-7.63	7
C8H14O	6-Methyl-5-hepten-2-one	-60.10	-0.22	18.43	1.12	-0.54	-0.54	4.22	7
C8H14O	8-Oxatricyclo[3,2,1,0(1,5)]octane	6.40	23.77	31.47	21.53	19.37	19.36	32.46	7
C8H14O	Bicyclo(2.2.2)octan-2-ol	-68.00	-0.06	3.68	-3.45	-5.84	-5.84	-8.11	7
C8H14O	cis-1,2-Epoxycyclooctane	-39.50	6.86	14.72	5.01	2.63	2.63	14.73	7
C8H14O	Cyclooctanone	-65.05	-0.56	10.23	-0.62	-3.25	-3.26	2.46	7
C8H16O	2,2,4-Trimethyl-3-pentanone	-80.86	0.98	28.41	4.97	2.31	2.31	-0.31	7
C8H16O	2-Octanone	-82.47	2.41	22.33	4.61	3.09	3.09	4.97	7
C8H16O	3,3,4-Trimethyl pentan-2-one	-78.50	-0.21	26.56	2.60	-0.14	-0.15	-0.43	7
C8H16O	3-Octanone	-80.93	2.04	22.78	5.11	3.58	3.58	3.84	7
C8H16O	4-Octanone	-83.49	4.30	25.03	7.22	5.69	5.69	6.22	7
C8H16O	Octanal	-69.77	-1.45	16.94	2.34	0.88	0.88	-0.97	7
C8H18O	1-Octanol	-85.30	-1.09	16.62	0.32	-1.23	-1.23	-0.57	7
C8H18O	1-Tert-butoxybutane	-86.28	0.69	23.88	0.03	-2.05	-2.05	3.40	7
C8H18O	2-(1,1-Dimethylethoxy)-butane	-90.82	2.43	26.73	2.06	-0.79	-0.79	6.54	7
C8H18O	Di-n-butyl ether	-79.80	0.71	20.61	1.23	-0.34	-0.34	3.58	7
C8H18O	Di-sec-butyl ether	-86.30	0.32	22.73	0.52	-2.00	-2.00	5.67	7
C8H18O	sec-Butyl-tert-butyl ether	-88.00	1.62	26.05	1.03	-1.36	-1.36	3.73	7
C8H18O	tert-Butyl ether	-86.30	-2.21	24.19	-4.52	-7.46	-7.47	1.76	7
C8H18O	tert-Butyl isobutyl ether	-88.00	1.57	25.85	0.94	-1.55	-1.59	3.51	7
C9H10O	3,4-Dihydro-1H-2-benzopyran	-15.10	-7.88	-7.57	-9.97	-12.08	-12.08	-9.50	7
C9H10O	3,4-Dihydro-2H-1-benzopyran	-19.70	-5.33	-3.41	-6.24	-8.35	-8.35	-6.12	7
C9H10O	Benzyl methyl ketone	-22.62	-5.54	0.10	-4.25	-6.66	-6.66	-2.88	7
C9H12O	2(-1-Methylethyl)-phenol	-41.90	1.10	11.04	2.82	0.29	0.29	0.68	7
C9H12O	2,4,6-Trimethyl phenol	-42.29	-6.15	9.87	-4.78	-7.12	-7.12	-7.17	7
C9H12O	3(-1-Methylethyl)-phenol	-41.90	-0.18	9.45	1.00	-1.42	-1.43	-0.96	7
C9H12O	4-(-1-Methylethyl)-phenol	-41.90	0.56	10.58	2.07	-0.35	-0.35	-0.81	7
C9H14O	2,6,6-Trimethyl-2-cyclohexen-1-one	-55.60	1.81	19.13	2.90	0.22	0.22	-2.07	7
C9H14O	Bicycle[3.3.1]nonan-9-one -check -3-one	-57.30	-3.29	3.46	-4.89	-7.81	-7.81	-7.89	7
C9H14O	cis Octahydro-2H-inden-2-one	-59.66	-3.20	2.02	-6.52	-9.08	-9.08	-6.78	7
C9H14O	trans Octahydro-2H-inden-2-one	-59.56	-3.57	1.65	-6.32	-8.67	-8.67	-8.29	7
C9H16O	Cyclononanone	-66.90	-3.28	9.24	-3.21	-6.46	-6.46	1.67	7
C9H18O	2,6-Dimethyl-4-heptanone	-85.49	0.06	23.64	1.83	-0.93	-0.93	1.11	7
C9H18O	2-Nonanone	-81.45	-3.72	17.84	-1.39	-3.15	-3.15	-1.03	7
C9H18O	3,3,4,4-Tetramethyl-2-pentanone	-83.10	-0.04	31.19	2.09	-1.40	-1.41	-1.16	7
C9H18O	5-Nonanone	-82.44	-1.79	20.64	1.29	-0.50	-0.50	0.21	7
C9H18O	Di-tert-butyl ketone	-82.65	0.28	33.56	3.65	0.33	0.33	-0.98	7
C9H20O	1-Nonanol	-89.76	-1.74	17.63	-0.22	-2.02	-2.02	-1.10	7
C9H20O	Amyl-t-butyl ether	-91.00	0.03	24.57	-0.75	-3.24	-3.24	3.14	7
C9H20O	Butyl 1,1-dimethylpropyl ether	-91.35	1.61	26.90	1.79	-0.94	-0.94	4.63	7
C10H10O	4-Phenyl-3-buten-2-one	-11.49	4.30	9.24	5.59	3.51	3.51	5.96	7
C10H14O	2-Adamantone	-55.10	-4.88	-2.77	-8.54	-11.77	-11.77	-18.36	7
C10H14O	2-Isopropyl-4-methylphenol	-47.42	-2.67	13.43	-1.80	-4.82	-4.84	-2.26	7
C10H14O	2-Isopropyl-5-methylphenol	-44.12	-6.59	7.40	-5.58	-8.55	-8.55	-6.62	7
C10H14O	2-Isopropyl-6-methylphenol	-45.42	-4.22	12.56	-2.61	-5.72	-5.73	-3.74	7
C10H14O	2-Methyl-5-isopropylphenol	-46.42	-4.17	11.03	-2.29	-5.21	-5.21	-4.96	7
C10H14O	3-Isopropyl-2-methylphenol	-43.64	-5.28	11.65	-3.60	-6.78	-6.79	-5.76	7
C10H14O	3-Methyl-2-isopropylphenol	-41.00	-8.61	7.88	-7.95	-11.23	-11.23	-6.74	7
C10H14O	3-Methyl-5-isopropylphenol	-50.22	-1.98	11.60	-1.60	-4.50	-4.50	-2.11	7
C10H14O	4-Isopropyl-2-methylphenol	-49.42	-0.73	14.79	1.46	-1.48	-1.48	-1.74	7
C10H14O	4-Isopropyl-3-methylphenol	-44.00	-4.08	11.29	-3.69	-6.89	-6.89	-3.74	7
C10H14O	4-Methyl-3-isopropylphenol	-44.24	-3.50	12.34	-2.62	-5.83	-5.83	-3.31	7
C10H14O	m-tert-Butylphenol	-44.26	-2.56	11.96	-1.56	-4.60	-4.61	-4.90	7
C10H14O	o-sec-Butylphenol	-45.75	-0.03	13.19	1.26	-1.83	-1.83	0.91	7
C10H14O	o-tert-Butylphenol	-47.59	2.63	16.58	3.57	0.36	0.36	1.68	7
C10H14O	p-sec-Butylphenol	-45.58	-0.53	11.41	1.43	-1.41	-1.41	-1.32	7
C10H14O	p-tert-Butyl phenol	-44.50	-1.33	13.39	-0.35	-3.36	-3.36	-4.47	7
C10H16O	1-Adamantol	-74.30	-0.95	0.77	-6.59	-9.91	-9.91	-15.71	7
C10H16O	2-Adamantol	-71.50	-1.20	0.03	-6.36	-9.69	-9.67	-15.68	7
C10H16O	Camphor	-63.90	5.92	21.37	4.09	0.51	0.51	-4.87	7
C10H16O	Octahydro-3a-methyl-cis-2H-inden-2-one	-68.59	-2.26	7.25	-5.41	-8.79	-8.79	-7.74	7
C10H16O	Octahydro-3a-methyl-trans-2H-inden-2-one	-65.77	-1.23	8.90	-4.28	-7.53	-7.53	-7.24	7
C10H18O	Beta-caran-3-ol	-61.90	0.62	12.46	-5.77	-9.21	-9.21	-0.43	7
C10H18O	Cyclodecanone	-72.90	-1.23	13.53	-0.48	-4.22	-4.27	5.12	7
C10H20O	2,2,5,5-Tetramethyl-3-hexanone	-94.14	2.58	33.79	4.49	0.79	0.79	0.97	7
C10H22O	Decanol	-94.46	-2.14	18.88	-0.52	-2.57	-2.57	-1.40	7
C10H22O	Dipentyl ether	-93.10	3.39	26.10	3.91	1.67	1.67	6.36	7
C11H14O	2,4,5-Trimethyl-acetophenone	-45.20	-2.73	16.43	-0.86	-4.28	-4.28	-1.67	7
C11H14O	2,4,6-Trimethyl-acetophenone	-49.00	0.00	17.34	0.63	-3.02	-3.02	2.51	7
C11H16O	2-tert-Butyl-p-cresol	-49.47	-4.71	16.98	-4.38	-8.05	-8.06	-5.53	7
C11H16O	3-Methyl-2-phenylbutane-2-ol	-50.50	-0.21	13.98	1.96	-1.87	-1.87	-0.09	7
C11H20O	Cycloundecanone	-76.96	-2.24	15.19	-1.31	-5.71	-5.74	4.56	7
C11H22O	2,2,6,6-Tetramethyl-4-heptanone	-100.70	2.63	32.88	2.42	-1.65	-1.65	1.03	7
C11H22O	Dipentyl ketone	-92.59	-1.92	23.85	1.39	-0.90	-0.90	0.35	7
C11H24O	Decyl methyl ether	-91.08	-1.55	22.43	-1.15	-3.46	-3.46	0.44	7
C12H8O	Dibenzofuran	11.30	11.67	8.11	10.80	7.69	7.69	8.84	7
C12H10O	m-Hydroxybiphenyl	5.10	-4.71	-6.52	-3.60	-6.75	-6.75	-6.24	7
C12H10O	o-Hydroxybiphenyl	4.00	-2.11	-2.74	0.06	-3.21	-3.21	-3.64	7
C12H10O	p-Hydroxybiphenyl	0.00	0.52	-0.93	1.98	-1.17	-1.17	-1.19	7
C12H16O	Isobutyl phenyl ketone	-38.41	-6.54	9.22	-4.08	-7.97	-7.97	-6.02	7
C12H18O	2,6-Diisopropylphenol	-60.73	1.15	22.27	2.78	-1.51	-1.52	2.30	7
C13H10O	Benzophenone	11.93	3.42	3.42	6.68	3.15	3.14	0.62	7
C14H10O	Anthone	5.59	4.25	1.86	3.72	-0.19	-0.19	-0.49	7
C21H30O	1,1'-Diadamantylketone	-87.90	6.83	10.53	-0.02	-9.09	-9.10	-21.51	7
NO	Nitric oxide, cation	237.00	8.55	11.56	11.56	11.56	11.56	8.82	5
NO	Nitric oxide	21.58	0.72	6.14	6.14	6.14	6.14	-7.41	5
CNO	NCO	38.10	-4.62	-1.12	-1.12	-1.13	-1.13	-3.43	5
CNHO	Hydrogen isocyanate	-24.30	0.89	3.22	3.29	3.25	3.25	7.10	5
CNH3O	Formamide	-44.50	0.40	6.07	3.86	3.81	3.81	-2.52	7
C2NH5O	Acetaldoxime	-5.39	-6.53	2.82	-1.97	-2.22	-2.22	-2.56	7
C2NH5O	Acetamide	-56.96	0.40	8.75	1.85	1.59	1.59	-1.00	7
C3NH3O	Isoxazole	19.60	3.10	3.32	3.73	3.50	3.50	8.47	7
C3NH3O	Oxalone	-3.71	4.09	1.65	2.06	1.84	1.84	2.06	7
C3NH5O	Acrylamine	-31.12	0.89	6.26	3.02	2.59	2.59	-2.15	7
C3NH5O	Methoxyacetonitrile	-8.50	-1.30	5.26	-0.25	-0.70	-0.70	1.15	7
C3NH7O	Dimethylformamide	-45.80	1.97	13.88	4.80	4.24	4.24	4.37	15
C3NH7O	N-Methyl acetamide	-59.27	3.87	14.16	4.76	4.24	4.24	5.00	7
C3NH7O	Propanamide	-61.89	1.44	12.25	3.76	3.28	3.28	-0.64	7
C3NH9O	Dimethylaminomethanol	-48.60	-3.44	8.46	-2.18	-2.86	-2.86	-0.86	7
C4NH5O	3-Methyl isoxazole	8.52	4.71	8.77	4.55	3.95	3.95	10.24	7
C4NH5O	5-Methyl isoxazole	8.14	3.22	8.52	4.34	3.73	3.73	10.56	7
C4NH7O	2-Pyrrolidinone	-47.17	-2.56	0.26	-4.01	-4.70	-4.70	-5.28	7
C4NH7O	4,5-Dihydro-2-methyl oxazole	-31.18	-0.99	5.59	-1.60	-2.26	-2.26	2.24	7
C4NH7O	Methacrylamide	-37.69	-1.78	7.56	0.00	-0.99	-0.99	-4.71	7
C4NH9O	2-Methyl propanamide	-67.50	1.56	15.57	3.99	2.94	2.94	-1.55	7
C4NH9O	Butanamide	-66.70	0.81	13.18	3.02	2.29	2.29	-1.05	7
C4NH9O	Isobutylamide	-67.50	1.57	15.58	3.99	2.95	2.95	-1.56	7
C4NH11O	N,N-Diethyl-hydroxylamine	-29.10	-6.02	9.22	-3.31	-4.29	-4.29	-1.76	7
C5NH5O	2-Pyridinol	-19.00	1.88	3.27	4.17	3.31	3.31	0.75	7
C5NH5O	3-Pyridinol	-10.40	-0.43	0.97	1.85	1.03	1.03	-4.10	7
C5NH5O	4-Pyridinol	-7.20	-6.81	-5.88	-5.00	-5.83	-5.83	-9.06	7
C5NH5O	Pyridine 1 oxide	21.00	2.96	2.23	3.10	2.24	2.24	7.71	7
C5NH7O	3,5-Dimethyl isoxazole	-4.30	6.22	15.30	6.51	5.52	5.52	13.68	7
C5NH9O	1-Methyl-2-pyrrolidinone	-50.39	0.39	7.58	-0.91	-2.02	-2.02	-0.23	7
C5NH9O	2-Ethyl-4,5-dihydro-oxazole	-35.59	-0.90	7.73	-1.17	-2.12	-2.13	1.80	7
C5NH9O	N,N-Dimethylamino-2-propen-3-al	-24.85	3.61	15.17	6.10	5.06	5.06	4.94	7
C5NH11O	1-(Dimethylamino)-2-propanone	-43.04	-4.15	11.81	-3.12	-4.59	-4.59	-2.59	7
C5NH11O	2,2-Dimethyl-propanamide	-74.83	3.35	21.64	5.31	3.79	3.79	-1.87	7
C5NH11O	N,N-Dimethyl propanamide	-59.79	0.65	18.64	3.34	2.16	2.16	4.09	7
C6NH7O	2-Hydroxy-6-methylpyridine	-28.75	1.33	6.25	2.53	1.25	1.25	0.99	7
C6NH7O	2-Methyl-3-pyridinol	-20.20	0.68	7.39	2.40	1.10	1.10	-2.77	7
C6NH7O	3-Hydroxy-2-methylpyridine	-20.20	0.20	6.13	2.48	1.18	1.18	-3.34	7
C6NH7O	3-Hydroxy-6-methylpyridine	-16.70	-3.27	2.06	-1.68	-2.92	-2.92	-7.06	7
C6NH7O	4-Hydroxy-2-methylpyridine	-17.10	-7.21	-2.80	-6.54	-7.79	-7.79	-8.79	7
C6NH7O	6-Methyl-2(1H)-pyridinone	-28.75	-2.87	-1.48	-5.40	-6.70	-6.70	-4.80	7
C6NH7O	m-Amino phenol	-23.60	-1.83	-1.13	-2.19	-3.52	-3.52	-7.39	7
C6NH7O	o-Amino phenol	-24.95	4.53	5.30	4.33	2.45	2.63	-0.43	7
C6NH7O	p-Amino phenol	-21.60	0.04	1.61	0.17	-1.15	-1.15	-6.50	7
C6NH9O	Trimethyl isoxazole	-4.80	-1.75	12.70	-0.60	-2.16	-2.16	5.48	7
C6NH11O	Caprolactam	-57.27	-1.00	4.56	-2.20	-4.63	-4.63	-2.24	7
C6NH11O	Cyclohexanone oxime	-17.90	-8.65	0.02	-7.06	-8.68	-8.69	-8.28	7
C6NH13O	N,N-Diethyl acetamide	-68.64	0.19	18.38	0.72	-1.34	-1.35	5.78	7
C6NH13O	N,N-Dimethylbutyramine	-64.74	0.14	19.66	2.73	1.27	1.27	3.87	7
C7NH5O	Benzoxazole	10.79	7.20	4.37	5.72	4.28	4.28	3.91	7
C7NH5O	Isocyanatobenzene	-3.48	8.47	7.32	8.55	7.19	7.19	12.62	7
C7NH7O	Benzamide	-24.12	4.50	7.62	6.28	4.73	4.73	0.22	7
C7NH11O	N,N-Dimethylamino-2,4-pentadiene-5-al	-6.95	-0.62	11.33	2.54	1.02	1.02	2.33	7
C7NH13O	2-Methoxy-3,3-dimethylbutanenitrile	-39.40	2.40	20.56	3.13	0.67	0.67	3.12	7
C7NH15O	N,N-Diethylaminoacetone	-55.76	-1.38	17.83	-0.36	-3.04	-3.07	1.62	7
C7NH15O	N,N-Dimethyl-tert-butylcarboxamide	-68.38	1.22	27.19	2.51	-0.04	-0.04	2.88	7
C8NH5O	alpha-oxo Benzeneacetonitrile	28.10	0.92	2.11	3.70	1.97	1.97	-1.57	7
C8NH9O	1,3-dimethyl-2-nitroso-benzene	33.40	-11.33	1.46	-6.96	-9.07	-9.07	-17.63	7
C8NH9O	N-methyl-N-phenyl formamide	-18.07	3.16	8.08	5.12	3.04	3.01	3.03	7
C8NH17O	Octanone-1-oxime	-35.70	-6.19	13.19	-1.17	-2.86	-2.86	-1.53	7
C8NH17O	Octanone-2-oxime	-43.20	-2.76	18.31	0.97	-0.95	-0.95	0.83	7
C8NH17O	Octanone-3-oxime	-41.30	-5.23	16.43	-0.59	-2.90	-2.90	-0.80	7
C8NH17O	Octanone-4-oxime	-43.30	-0.33	20.77	3.47	1.37	1.37	3.79	7
C9NH7O	2(1H)-Quinolinone	-6.09	-1.03	-5.34	-3.35	-5.67	-5.67	-7.11	7
C9NH7O	3-Phenyl isoxazole	33.30	14.29	12.49	14.13	12.08	12.08	17.71	7
C9NH7O	4-Quinolinol	4.97	-1.06	-2.06	-0.05	-2.38	-2.38	-5.56	7
C9NH7O	5-Phenyl isoxazole	38.30	6.90	6.68	8.62	6.53	6.53	12.43	7
C9NH7O	8-Quinolinol	1.60	1.13	0.57	2.87	0.34	0.34	-3.20	7
C9NH7O	a-Cyanoacetophenone	16.80	0.33	3.43	3.63	1.59	1.59	1.71	7
C9NH11O	2,4,6-Trimethylnitrosobenzene	25.67	-14.17	2.33	-10.81	-13.37	-13.37	-19.67	7
C9NH11O	N,N-Dimethyl benzamide	-20.60	1.23	10.08	3.40	0.50	0.50	2.51	7
C9NH13O	N,N-Dimethyamino-2,4,6-heptatriene-7-al	5.17	0.60	12.28	3.76	1.78	1.78	4.79	7
C9NH17O	2,2,6,6-Tetramethyl-4-piperidinone	-65.40	-3.22	11.21	-10.03	-13.74	-13.75	-9.28	7
C10NH9O	2-Methyl-4-hydroxyquinoline	-5.60	-0.65	1.72	-0.84	-3.63	-3.63	-4.47	7
C10NH9O	2-Methyl-8-quinolinol	-9.42	2.16	5.46	3.20	0.12	0.19	-1.59	7
C10NH9O	3-Methyl-5-phenyl isoxazole	24.50	11.32	14.85	12.13	9.66	9.66	16.99	7
C10NH9O	4-Methyl-2-hydroxyquinoline	-14.60	5.19	8.61	5.81	2.97	2.97	2.68	7
C10NH9O	5-Methyl-3-phenyl isoxazole	23.60	12.72	15.88	12.97	10.51	10.51	18.02	7
C10NH9O	beta-Cyanopropiophenone	7.20	1.10	5.61	4.36	2.07	2.07	3.56	7
C10NH11O	2,4,6-Trimethylbenzonitrile, N-oxide	32.70	-12.13	-1.48	-14.18	-17.27	-17.27	-5.45	7
C10NH13O	2-(Dimethylamino)-acetophenone	-11.10	0.76	11.73	3.28	0.00	0.00	0.01	7
C10NH13O	N,N,4-Trimethyl benzamide	-26.90	-2.39	10.82	-0.61	-3.95	-3.95	-0.71	7
C11NH13O	(E)-3-(Methylamino)-1-phenyl-but-2-enone	-12.80	1.92	8.87	1.64	-1.43	-1.44	2.02	7
C11NH15O	1-Propanone, 2-(dimethylamino)-1-phenyl-	-16.70	-1.55	12.07	0.70	-3.15	-3.17	-2.55	7
C11NH15O	2-Propanamine, 2-methyl-N-(phenylmethylene)-, N	7.40	1.66	14.05	1.26	-2.15	-2.16	6.79	7
C11NH17O	1-Adamantanecarboxamide	-76.20	4.65	7.67	0.59	-3.80	-3.80	-12.32	7
C11NH23O	N,N-Dimethylnonamide	-89.40	-0.50	27.03	2.34	-0.37	-0.37	3.67	7
C12NH9O	Phenoxazine	22.50	-1.26	-4.58	-1.67	-5.12	-5.12	-8.87	7
C12NH17O	2-(Diethylamino)-1-phenylethanone	-23.00	0.94	14.92	3.86	-1.18	-1.24	3.04	7
C13NH9O	9,10-Dihydro-9-oxoacridine	8.30	4.62	-1.03	2.15	-1.74	-1.75	-5.74	7
C13NH11O	Benzenamine, N-(phenylmethylene)-, N-oxide	62.90	-1.78	-3.81	0.51	-4.10	-4.13	3.73	7
C13NH19O	1-Propanone, 2-(diethylamino)-1-phenyl-	-29.70	1.19	18.19	4.15	-1.33	-1.32	2.09	7
C13NH21O	N,N-Dimethyl-1-adamantylcarboxamide	-68.40	-1.13	8.84	-5.11	-10.63	-10.64	-11.47	7
C14NH21O	4-Isopropylbenzylidene t-butylamine N-oxide	-12.20	1.71	23.88	1.78	-3.14	-3.14	7.68	7
N2O	Nitrous oxide	19.60	8.35	8.29	8.29	8.28	8.28	4.89	5
CN2H4O	Urea	-58.70	7.59	13.87	9.46	9.24	9.22	1.34	15
C2N2H6O	N-Methyl urea	-56.33	4.91	14.28	7.55	7.11	7.10	2.73	7
C4N2H6O	Dimethyl furazan	25.60	3.09	17.36	8.59	7.61	7.61	20.03	7
C4N2H10O	Isopropylurea	-69.26	3.21	15.61	4.06	2.83	2.83	0.97	7
C5N2H8O	5-Amino-3,4-dimethylisoxazole	1.24	2.80	13.88	3.18	1.64	1.63	2.47	7
C5N2H12O	(1-Methylpropyl) urea	-73.38	2.78	17.15	4.15	2.45	2.45	0.48	7
C5N2H12O	N,N-diethylurea	-65.08	0.76	16.90	1.99	-0.01	-0.01	1.72	7
C5N2H12O	Tetramethylurea	-49.13	-0.13	21.90	4.34	2.63	2.63	4.70	7
C4N3H5O	4-Amino-2(1H)-pyrimidinone	-14.20	3.75	8.80	7.79	6.65	6.65	-3.06	7
O2	Oxygen (Singlet)	22.00	3.67	19.71	19.71	19.71	19.71	-16.68	42
O2	Oxygen (Triplet)	0.00	-8.50	-16.75	-16.75	-16.76	-16.76	-20.71	2
H2O2	Hydrogen peroxide	-32.50	2.27	8.51	8.50	8.49	8.49	-4.61	5
LiH3O2	LiOH.H2O	-114.90	-7.59	-0.07	-4.16	-4.21	-4.21	-	9
LiH4O2	Li(+)(H2O)2	-5.50	1.05	11.79	3.73	3.68	3.68	-	9
Li2O2	Lithium peroxide	-58.00	19.12	16.22	16.22	16.22	16.22	-	7
Li2H2O2	Lithium hydroxide dimer	-170.00	9.26	7.81	7.89	7.79	7.79	-	5
BeH2O2	Beryllium di-hydroxide	-161.80	28.47	12.67	12.75	12.66	12.66	-	5
BO2	BO2.	-71.70	0.26	12.60	12.61	12.60	12.60	-	8
BHO2	Boron oxide hydroxide	-134.00	2.20	6.92	6.99	6.95	6.95	-	7
BHO2	HOBO	-134.30	2.49	7.22	7.29	7.25	7.25	-	3
BH3O2	Dihydroxyborane(1)	-153.10	5.05	2.46	2.58	2.54	2.54	-	11
LiBO2	LiBO2	-158.30	1.57	1.40	1.47	1.46	1.46	-	3
B2O2	O-B-B-O	-109.00	-4.03	-0.49	-0.43	-0.50	-0.50	-	43
CO2	Carbon dioxide	-94.05	9.53	9.24	9.24	9.23	9.23	12.50	5
CHO2	Formate, anion	-106.60	-6.26	-8.58	-8.58	-8.59	-8.59	4.94	24
CH2O2	Formic acid	-90.50	0.96	2.51	2.57	2.55	2.55	-0.76	15
C2H2O2	trans Glyoxal	-50.70	-1.83	4.64	4.85	4.74	4.74	-7.10	15
C2H3O2	Acetate, anion	-122.50	-4.24	-2.91	-7.70	-7.81	-7.81	8.23	24
C2H4O2	Acetic acid	-103.30	1.10	6.78	2.17	1.99	1.99	1.92	15
C2H4O2	Methyl formate	-83.60	-0.37	3.31	-0.83	-0.98	-0.98	-0.77	22
C2H6O2	Dimethyl peroxide	-30.10	2.42	15.82	7.19	6.88	6.88	4.07	15
C2H6O2	Ethylene glycol	-93.90	-1.33	1.00	-2.15	-2.42	-2.39	-3.72	15
BC2H7O2	Dimethoxyborane	-138.40	6.81	9.23	0.61	0.19	0.19	-	8
C3O2	Carbon suboxide	-22.40	-0.61	-2.67	-2.49	-2.67	-2.67	-0.98	15
C3H4O2	2-Oxo-propanal	-64.80	-2.90	6.77	2.36	1.99	1.99	-5.32	7
C3H4O2	2-Propenoic acid	-79.00	3.27	5.67	4.69	4.36	4.36	2.50	7
C3H4O2	beta-Propiolactone	-67.61	6.83	4.36	1.63	1.41	1.41	7.14	7
C3H6O2	1,3-Dioxalane	-72.10	-6.36	-7.33	-10.90	-11.24	-11.24	-10.19	7
C3H6O2	Ethyl formate	-95.20	3.06	8.61	2.61	2.18	2.18	4.17	7
C3H6O2	Methyl acetate	-97.90	1.17	9.38	0.57	0.17	0.17	3.57	22
C3H6O2	Propionic acid	-108.40	1.68	9.58	3.25	2.84	2.84	1.99	15
C3H8O2	1,3-Propanediol	-97.61	-0.29	4.58	-0.11	-0.58	-0.58	-1.08	7
C3H8O2	2-Methoxyethanol	-90.07	1.25	7.53	0.27	-0.22	-0.22	1.35	7
C3H8O2	Dimethoxymethane	-83.21	-4.25	0.92	-8.51	-9.11	-9.11	-5.35	7
C3H8O2	Propylene glycol	-102.70	-0.23	5.85	-0.41	-0.97	-0.97	-1.38	7
C4H6O2	2-Butenoic acid	-88.07	1.37	6.55	2.06	1.51	1.51	2.34	7
C4H6O2	2-Methyl-2-propenic acid	-87.79	3.41	10.75	5.07	4.40	4.40	2.66	7
C4H6O2	Diacetyl	-78.20	-4.64	8.24	-0.78	-1.52	-1.52	-4.03	15
C4H6O2	gamma Butyrolactone	-87.00	-1.38	-0.06	-4.32	-4.89	-4.89	-2.98	7
C4H6O2	Methyl 2-propenoate	-79.59	9.21	14.26	9.12	8.53	8.53	10.19	7
C4H8O2	1,1 Dimethoxy ethene	-67.10	3.21	9.79	-0.18	-0.89	-0.89	1.73	7
C4H8O2	1,3 Dioxan	-80.88	-5.74	-5.50	-10.54	-11.23	-11.23	-7.98	7
C4H8O2	1,4-Dioxane	-75.50	-6.57	-5.20	-10.14	-10.85	-10.85	-7.65	26
C4H8O2	Ethyl acetate	-106.46	2.04	12.74	1.92	1.25	1.25	6.30	7
C4H10O2	1,2-Dimethoxyethane	-81.93	-2.85	6.35	-5.11	-5.84	-5.84	-1.51	7
C4H10O2	1,4 Butandiol	-101.80	-2.05	4.17	-2.05	-2.75	-2.75	-2.38	7
C4H10O2	Diethyl peroxide	-46.10	2.72	19.84	7.88	6.82	6.82	6.14	15
C4H10O2	Dimethyl acetal	-93.10	0.58	10.81	-2.96	-3.98	-3.98	0.85	26
C5H8O2	Acetylacetone	-91.90	-4.01	7.38	-3.08	-4.11	-4.11	0.70	7
C5H10O2	Ethyl propionate	-111.50	2.63	15.58	3.08	2.16	2.16	6.36	7
C5H10O2	Isopropyl acetate	-115.10	1.91	15.09	1.25	0.11	0.11	7.18	26
C5H12O2	1,5 Pentandiol	-105.60	-3.17	4.75	-3.03	-3.98	-3.98	-3.45	7
C6H4O2	p-Benzoquinone	-29.30	0.93	0.51	1.65	0.65	0.65	-3.72	15
C6H6O2	1,2-Benzenediol	-65.68	5.18	6.37	7.42	6.21	6.21	0.30	7
C6H6O2	Hydroquinone	-66.20	1.00	1.33	2.49	1.31	1.31	-1.73	7
C6H6O2	Resorcinol	-68.04	-0.37	-1.43	-0.28	-1.46	-1.46	-1.78	7
C6H8O2	1,3-Cyclohexanedione	-80.21	-9.64	-4.82	-10.17	-11.44	-11.44	-8.55	7
C6H8O2	1,4-Cyclohexanedione	-79.49	-9.48	-4.11	-9.33	-10.67	-10.67	-9.23	7
C6H10O2	2,4-Hexanedione	-105.10	4.89	18.95	6.93	5.55	5.50	9.09	7
C6H10O2	2-Oxepanone	-94.70	0.49	6.33	-0.55	-2.09	-2.09	0.21	7
C6H10O2	3-Methyl-2,4-pentandione	-102.50	2.22	17.83	4.63	2.96	2.96	5.61	7
C6H10O2	Ethyl-(E)-2-butenoate	-89.80	0.62	11.08	0.37	-0.73	-0.73	5.09	7
C6H12O2	1,1-Dimethoxy-2-butene	-72.40	-4.72	5.25	-7.39	-8.95	-8.98	-3.19	7
C6H12O2	4-Hydroxy-4-methylpentan-2-one	-116.20	-2.23	11.99	-1.60	-4.53	-4.29	1.28	7
C6H12O2	5,5-Dimethyl-1,3-dioxane	-100.67	1.56	9.36	-3.22	-4.90	-4.90	-3.33	7
C6H12O2	cis-2,4-Dimethyl-1,3-dioxane	-102.30	-1.52	6.60	-5.07	-6.59	-6.59	-0.97	7
C6H12O2	Ethyl butanoate	-115.90	1.76	16.27	2.11	0.94	0.94	5.58	7
C6H12O2	Hexanoic acid	-122.50	0.38	13.19	2.09	0.95	0.95	0.94	7
C6H12O2	Methyl 2-methylbutanoate	-117.70	6.40	21.62	6.59	5.05	5.04	7.83	7
C6H12O2	Methyl 2,2-dimethyl-propanoate	-118.16	5.68	23.63	5.75	4.05	4.05	4.57	7
C6H12O2	Methyl 3-methylbutanoate	-119.00	6.69	20.90	5.91	4.47	4.44	8.18	7
C6H12O2	Methyl pentanoate	-112.70	1.27	14.92	1.22	0.08	0.08	3.24	7
C6H12O2	t-Butyl acetate	-123.40	2.07	18.66	0.37	-1.30	-1.30	6.83	7
C6H12O2	trans 4,5-Dimethyl-1,3-dioxane	-98.20	-2.47	4.54	-6.82	-8.41	-8.41	-4.05	7
C6H14O2	1,1-Diethoxy ethane	-108.41	-4.28	8.73	-7.68	-9.46	-9.46	-0.23	7
C6H14O2	1,1-Dimethoxy-butane	-101.70	-0.88	12.87	-3.95	-5.62	-5.62	-0.40	7
C6H14O2	1,2-Diethoxy ethane	-97.57	-1.14	12.84	-2.43	-3.67	-3.67	3.17	7
C6H14O2	1,6-Hexanediol	-109.80	-4.24	5.25	-4.09	-5.28	-5.28	-4.36	7
C6H14O2	2,3-Dimethyl-2,3-butanediol	-129.20	0.85	18.83	0.80	-1.25	-1.25	-0.34	7
BC6H7O2	Dihydoxyphenylborane	-130.40	3.60	-0.55	1.30	-0.57	-0.71	-	9
C7H6O2	3-(2-Furanyl)-2-propenal	-25.30	3.49	2.12	3.50	2.26	2.26	1.88	7
C7H6O2	Benzoic acid	-70.10	4.03	4.02	5.38	3.97	3.97	1.85	15
C7H6O2	Phenyl formate	-51.55	5.61	4.68	5.97	4.55	4.55	2.91	7
C7H6O2	Tropolone	-37.20	5.89	5.18	6.31	4.75	4.75	3.89	7
C7H8O2	3-Methyl-1,2-benzenediol	-71.53	2.41	9.30	4.33	2.65	2.65	-2.48	7
C7H8O2	4-Methyl 1,2-Benzenediol	-71.32	1.33	6.87	3.16	1.53	1.53	-3.36	7
C7H10O2	Ethyl 2-methylene-3-butenoate	-69.20	6.77	15.59	7.70	6.05	6.05	9.37	7
C7H10O2	Ethyl 2-pentynoate	-59.80	12.83	23.22	10.87	9.65	9.65	8.34	7
C7H10O2	Ethyl 3-pentynoate	-56.80	4.40	14.45	2.69	1.41	1.41	1.41	7
C7H10O2	Ethyl 4-pentynoate	-55.70	7.05	13.35	4.88	3.56	3.56	1.71	7
C7H12O2	3,5-Heptanedione	-104.90	0.79	17.23	3.57	1.98	1.98	4.31	7
C7H12O2	3-Ethyl-2,4-pentanedione	-105.10	-0.48	16.46	2.01	-0.19	-0.24	3.45	7
C7H12O2	5-Methyl-2,4-hexanedione	-108.20	2.46	19.65	4.87	2.83	2.82	6.28	7
C7H12O2	Butyl 2-propenoate	-89.70	1.59	12.48	2.10	0.75	0.75	4.45	7
C7H12O2	Ethyl (Z)-2-pentenoate	-94.30	0.54	12.74	0.46	-0.89	-0.89	4.97	7
C7H12O2	Ethyl (Z)-3-pentenoate	-92.60	-2.63	9.37	-2.59	-4.05	-4.05	3.16	7
C7H12O2	Ethyl 4-pentenoate	-92.10	1.14	11.12	1.07	-0.31	-0.31	6.07	7
C7H12O2	Ethyl trans-2-pentenoate	-94.20	0.44	12.64	0.36	-0.99	-0.99	4.87	7
C7H12O2	Heptanolactone	-98.30	3.60	8.73	-0.91	-2.55	-2.54	3.58	7
C7H12O2	Isopropyl 2-butenoate	-98.20	0.38	13.45	-0.31	-1.91	-1.91	5.60	7
C7H12O2	Propyl (E)-2-butenoate	-94.40	0.10	12.37	-0.01	-1.36	-1.36	4.63	7
C7H14O2	(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane	-106.80	-4.94	6.60	-8.23	-10.18	-10.18	-3.49	7
C7H14O2	1,1-Dimethoxycyclopentane	-95.00	-4.58	4.41	-9.28	-11.72	-11.72	-6.77	7
C7H14O2	1,1-Dimethylpropyl acetate	-128.80	3.39	21.98	2.05	-0.11	-0.12	9.71	7
C7H14O2	Ethyl 2-methylbutanoate	-123.35	3.71	20.88	4.13	2.21	2.20	6.79	7
C7H14O2	Ethyl 3-methylbutanoate	-126.00	5.29	21.19	4.78	2.90	2.88	8.50	7
C7H14O2	Ethyl pentanoate	-121.20	2.07	18.21	2.51	1.08	1.08	5.92	7
C7H14O2	Methyl 3,3-dimethylbutanoate	-122.30	3.77	20.98	1.69	-0.48	-0.48	3.86	7
C7H14O2	Methyl hexanoate	-118.00	1.41	16.76	1.51	0.12	0.12	3.54	7
C7H16O2	1,3-Diethoxypropane	-104.30	0.33	15.88	-0.97	-2.46	-2.46	5.04	7
C7H16O2	1,7-Heptanediol	-114.10	-4.94	6.18	-4.71	-6.15	-6.15	-5.00	7
C8H8O2	m-Methylbenzoic acid	-78.37	2.60	7.27	3.90	2.05	2.05	0.81	7
C8H8O2	Methyl benzoate	-66.84	6.12	8.84	6.11	4.36	4.36	5.81	7
C8H8O2	o-Methylbenzoic acid	-76.63	1.50	5.57	2.26	0.30	0.30	0.11	7
C8H8O2	p-Methylbenzoic acid	-78.97	2.51	6.61	3.22	1.39	1.39	1.00	7
C9H10O2	1,3-Dioxolane-2-phenyl	-49.07	-6.61	-9.58	-9.78	-12.21	-12.21	-10.06	7
C9H10O2	2,3-Dimethylbenzoic acid	-82.65	-0.63	7.96	-0.07	-2.56	-2.56	-2.07	7
C9H10O2	2,4-Dimethylbenzoic acid	-84.85	-1.55	6.45	-1.69	-4.06	-4.06	-1.14	7
C9H10O2	2,5-Dimethylbenzoic acid	-83.91	-1.43	7.56	-0.57	-2.95	-2.95	-1.61	7
C9H10O2	2,6-Dimethylbenzoic acid	-81.64	-2.72	4.86	-2.52	-5.36	-5.36	-3.59	7
C9H10O2	2-Ethylbenzoic acid	-81.43	2.04	7.93	3.57	0.79	0.79	1.33	7
C9H10O2	3,4-Dimethylbenzoic acid	-86.62	1.37	10.91	2.65	0.30	0.30	-0.30	7
C9H10O2	3,5-Dimethylbenzoic acid	-87.12	1.57	10.71	2.62	0.31	0.31	0.22	7
C9H10O2	3-Ethylbenzoic acid	-82.89	2.27	8.98	4.22	1.86	1.86	0.77	7
C9H10O2	4-Ethylbenzoic acid	-84.99	3.81	10.11	5.33	3.01	3.01	2.57	7
C9H10O2	Methyl 4-methylbenzoate	-74.71	3.70	10.57	3.06	0.90	0.90	4.00	7
C10H8O2	1,2-Naphthalenediol	-47.92	1.83	1.06	2.94	-0.02	0.13	-3.92	7
C10H8O2	1,3-Naphthalenediol	-50.48	-1.03	-3.89	-1.57	-4.31	-4.32	-4.05	7
C10H8O2	1,4-Naphthalenediol	-47.08	-1.06	-2.02	0.33	-2.46	-2.46	-4.88	7
C10H8O2	2,3-Naphthalenediol	-46.08	1.74	0.64	2.82	0.11	0.11	-4.95	7
C10H10O2	1-Phenyl-1,3-butanedione	-58.34	-1.37	4.99	0.76	-1.77	-1.76	0.52	7
C10H12O2	2,3,4-Trimethylbenzoic acid	-90.18	-1.33	13.83	-1.01	-4.05	-4.05	-1.31	7
C10H12O2	2,3,5-Trimethylbenzoic acid	-91.35	-2.08	12.20	-0.82	-3.78	-3.78	-2.94	7
C10H12O2	2,3,6-Trimethylbenzoic acid	-88.72	-3.93	9.39	-3.22	-6.49	-6.53	-4.66	7
C10H12O2	2,4,5-Trimethylbenzoic acid	-92.30	-2.60	11.03	-1.95	-4.86	-4.86	-2.54	7
C10H12O2	2,4,6-Trimethylbenzoic acid	-89.44	-5.54	6.08	-6.43	-9.53	-9.54	-5.77	7
C10H12O2	2-Isopropyl benzoic acid	-85.85	1.13	10.12	2.55	-0.70	-0.74	0.00	7
C10H12O2	2-Methyl-2-phenyl-1,3-dioxolane	-62.60	-2.95	-0.64	-5.04	-8.31	-8.31	-5.38	7
C10H12O2	3,4,5-Trimethylbenzoic acid	-93.16	-0.26	14.64	1.46	-1.48	-1.46	-1.57	7
C10H12O2	3-Isopropyl benzoic acid	-89.75	3.77	13.62	5.68	2.74	2.74	1.65	7
C10H12O2	4-Isopropyl benzoic acid	-91.47	5.11	14.73	6.76	3.88	3.88	3.16	7
C10H14O2	2-Isopropyl-6-methyl-pyrocatechol	-90.61	-1.40	14.85	0.66	-2.89	-2.76	-4.90	7
C10H18O2	Cyclohexyl butanoate	-130.40	2.42	15.60	0.89	-1.78	-1.79	4.00	7
C10H20O2	Ethyl octanoate	-136.20	1.69	22.87	2.51	0.34	0.34	5.93	7
C10H22O2	1,10-Decanediol	-125.00	-9.43	6.63	-8.92	-11.10	-11.11	-9.12	7
C11H8O2	1-Naphthoic acid	-53.33	5.56	2.94	5.49	2.41	2.41	3.85	7
C11H8O2	Isonaphthoic acid	-55.56	6.23	4.39	6.87	3.95	3.95	2.26	7
C11H14O2	2,3,4,5-Tetramethylbenzoic acid	-95.29	-4.68	14.30	-4.22	-7.85	-7.86	-5.90	7
C11H14O2	2,3,4,6-Tetramethylbenzoic acid	-95.15	-5.79	12.79	-5.79	-9.73	-9.73	-7.07	7
C11H14O2	2,3,5,6-Tetramethylbenzoic acid	-95.63	-3.87	15.71	-3.65	-7.64	-7.64	-5.28	7
C11H14O2	p-tert-Butyl benzoic acid	-95.24	4.13	18.73	5.50	2.02	2.02	0.58	7
C11H20O2	Oxacyclododecan-2-one	-123.60	-3.96	9.19	-4.53	-9.19	-9.20	4.91	7
C11H22O2	Ethyl nonanoate	-141.10	1.50	24.32	2.41	-0.01	-0.01	5.84	7
C11H24O2	1,1-Dibutoxypropane	-132.10	-0.52	19.51	-2.00	-5.15	-5.18	4.07	7
C12H16O2	5,5-Dimethyl-2-phenyl-1,3-dioxane	-74.40	1.22	8.28	-1.12	-5.03	-5.03	-2.92	7
C12H16O2	Pentamethylbenzoic acid	-101.10	-5.26	18.46	-4.86	-9.48	-9.68	-7.51	7
C12H22O2	2,2,6,6-Tetramethyl-3,5-heptanedione	-126.30	-6.07	25.49	-4.19	-9.08	-9.10	-5.79	7
C12H24O2	Ethyl decanoate	-146.30	1.59	26.07	2.61	-0.06	-0.06	6.05	7
C13H8O2	Xanthone	-23.50	2.96	-0.01	3.16	-0.46	-0.46	-0.88	7
C13H10O2	Phenyl benzoate	-34.00	5.22	4.53	6.91	3.69	4.32	4.96	7
C14H8O2	9,10-Anthroquinone	-18.10	4.90	3.73	7.19	3.14	3.14	-3.01	7
C14H8O2	9,10-Phenanthroquinone	-11.10	4.13	4.00	7.25	2.96	2.95	-5.65	7
NO2	Nitrogen dioxide, cation	233.00	-21.16	-26.66	-26.66	-26.67	-26.67	-16.05	20
NO2	Nitrogen dioxide	7.91	-13.38	-17.46	-17.46	-17.46	-17.46	-19.66	5
NHO2	Nitrous acid, trans	-18.80	-4.81	0.33	0.42	0.40	0.40	-10.13	5
CNH3O2	Methyl nitrite	-15.80	-3.39	3.59	-0.71	-0.89	-0.89	-6.07	15
CNH3O2	Nitromethane	-17.90	0.71	6.11	1.59	1.48	1.48	5.48	15
C2NH5O2	Ethyl nitrite	-25.90	-1.25	7.52	1.32	0.90	0.90	-3.32	7
C2NH5O2	Glycine	-93.70	0.46	4.48	0.48	0.11	0.11	-2.40	15
C2NH5O2	Methyl carbamate	-101.60	9.33	15.31	9.39	9.02	9.02	6.33	7
C2NH5O2	Nitroethane	-23.50	0.86	8.44	2.09	1.76	1.76	4.50	15
C3NH7O2	Alanine	-99.12	0.07	6.70	-0.24	-1.03	-1.03	-4.40	7
C3NH7O2	beta-Alanine	-101.00	3.36	9.19	3.58	2.96	2.96	1.80	7
C3NH7O2	Isopropylnitrite	-31.90	-3.28	8.58	-0.88	-1.69	-1.69	-4.20	7
C3NH7O2	N-Methylglycine	-87.77	-3.46	2.86	-2.95	-3.72	-3.65	-4.72	7
C3NH7O2	Propyl nitrite	-28.40	-3.19	7.71	-0.27	-0.87	-0.87	-4.41	7
C3NH7O2	Urethane	-106.70	6.60	15.01	7.05	6.41	6.41	5.60	7
C4NH5O2	Methyl cyanoacetate	-58.15	-0.72	4.96	-0.08	-0.86	-0.86	2.57	7
C4NH5O2	Succinimide	-89.75	-1.34	0.18	-2.05	-2.83	-2.83	-3.43	7
C4NH9O2	2-Nitrobutane	-39.10	4.77	16.00	5.16	3.92	3.92	7.03	26
C4NH9O2	2-Nitroisobutane	-42.20	6.52	20.15	6.15	4.91	4.91	5.80	44
C4NH9O2	4-Aminobutanoic acid	-105.00	2.65	9.98	2.87	2.01	2.01	1.18	7
C4NH9O2	Isobutyl nitrite	-36.10	-1.53	11.63	0.84	-0.32	-0.32	-3.90	7
C4NH9O2	n-Butyl nitrite	-34.80	-2.30	9.83	0.43	-0.45	-0.45	-4.44	7
C4NH9O2	Sec-butyl nitrite	-36.50	-3.38	10.41	-0.68	-1.83	-1.83	-3.97	7
C4NH9O2	t-Butyl nitrite	-41.00	-2.03	13.16	-0.79	-2.03	-2.03	-5.24	7
C4NH11O2	Diethanolamine	-94.91	1.33	5.01	-0.68	-1.57	-1.57	-0.21	7
C5NH5O2	N-Methylmaleimide	-61.19	10.40	12.55	9.43	8.27	8.27	6.75	7
C5NH7O2	Glutarimide	-94.07	-5.63	-3.13	-6.84	-8.08	-8.08	-7.29	7
C5NH7O2	N-Methylsuccinimide	-93.10	1.67	7.74	1.33	0.11	0.12	2.05	7
C5NH9O2	Proline	-87.52	-4.65	-4.50	-8.24	-9.78	-9.78	-10.16	7
C5NH11O2	5-Aminovaleric acid	-109.98	2.03	11.09	2.39	1.29	1.28	0.84	7
C5NH11O2	N,N-Dimethylglycine methyl ester	-88.53	1.28	14.27	-0.02	-1.44	-1.44	2.42	7
C5NH11O2	tert-Pentyl nitrite	-45.80	-1.20	16.10	0.60	-1.10	-1.10	-3.82	7
C5NH11O2	Valine	-108.20	-0.10	10.68	-0.62	-2.37	-2.36	-5.48	9
C5NH13O2	1,1-Dimethoxy-trimethylamine	-85.00	-3.05	12.05	-4.51	-6.43	-6.42	-0.90	7
C6NH5O2	Niacin	-52.94	-3.65	-2.68	-1.32	-2.59	-2.59	-7.64	7
C6NH5O2	Nitrobenzene	15.40	2.78	1.88	3.11	1.81	1.81	2.84	22
C6NH9O2	Ethyl 2-cyanopropionate	-74.60	1.40	12.35	2.52	0.92	0.91	5.62	7
C6NH13O2	Ethyl N,N-dimethylglycinate	-97.30	1.82	16.66	0.58	-1.18	-1.18	4.52	7
C6NH13O2	Hexanoic acid, 6-amino-	-115.30	0.40	10.66	0.43	-0.92	-0.92	-0.24	7
C6NH13O2	Isoleucine	-110.00	-2.28	10.28	-2.71	-5.12	-5.05	-5.71	9
C6NH13O2	Leucine	-113.10	-0.76	12.19	-1.14	-3.15	-3.15	-5.04	9
C6NH13O2	Methyl N,N-dimethylalaninate	-94.30	0.09	15.92	-1.44	-3.53	-3.53	0.69	7
C6NH15O2	N,N-Dimethylacetamide dimethyl acetal	-92.50	-3.79	15.18	-5.59	-8.19	-8.18	-2.79	7
C7NH7O2	m-Aminobenzoic acid	-69.15	2.27	3.86	3.33	1.52	1.52	-5.31	7
C7NH7O2	o-Aminobenzoic acid	-70.80	-0.34	0.14	0.20	-2.61	-2.15	-5.00	7
C7NH7O2	p-Aminobenzoic acid	-70.24	-0.23	0.58	0.02	-1.79	-1.79	-7.21	7
C7NH7O2	p-Nitrotoluene	7.38	0.17	3.34	-0.19	-1.91	-1.91	0.99	7
C7NH7O2	Phenylnitromethane	7.34	7.07	6.51	6.60	4.93	4.93	5.59	7
C7NH15O2	Methyl N,N-,a,a-tetramethylglycinate	-108.10	10.25	30.67	8.87	6.02	6.02	8.63	7
C8NH9O2	2,6-Dimethylnitrobenzene	2.10	-1.62	5.25	-3.07	-5.45	-5.45	2.87	7
C8NH9O2	2-Amino-2-phenylacetic acid	-67.00	2.15	1.99	1.58	-0.99	-0.99	-2.71	7
C8NH9O2	2-Nitro-m-xylene	2.10	-2.30	4.37	-3.55	-6.03	-6.06	-0.73	7
C8NH9O2	N-Phenylglycine	-64.20	-1.36	-1.76	-1.85	-4.20	-4.24	-4.12	7
C8NH17O2	8-Aminocaprylic acid	-125.00	1.78	15.70	2.36	0.51	0.51	0.90	7
C9NH7O2	2-Methyl-1H-isoindole-1,3(2H)-dione	-55.90	12.33	12.97	10.97	8.34	8.34	6.69	7
C9NH11O2	Nitromesitylene	-6.41	-4.44	6.12	-6.53	-9.40	-9.41	-1.94	7
C9NH11O2	Phenylalanine	-69.30	-2.75	-1.68	-3.11	-6.16	-6.17	-6.44	9
C9NH16O2	2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy	-51.50	-15.21	-1.49	-21.51	-25.52	-25.54	-21.89	7
C9NH17O2	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone	-71.20	-10.34	7.61	-13.99	-18.19	-18.19	-11.90	7
C9NH18O2	4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy	-69.60	-8.71	5.04	-15.45	-19.50	-19.52	-15.54	7
C9NH19O2	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol	-82.50	-9.67	8.43	-13.81	-18.04	-18.05	-11.96	7
C10NH7O2	1-Nitroso-2-naphthalenol	8.60	0.86	0.37	4.51	0.49	-0.14	-6.74	7
C10NH7O2	1-Nitroso-4-naphthalenol	17.80	-5.19	-2.92	-0.35	-3.34	-3.34	-15.45	35
C10NH7O2	2-Nitroso-1-naphthalenol	8.90	-0.25	-0.14	4.06	0.07	-0.58	-7.16	35
C10NH13O2	N,N-Dimethyl 4-methoxybenzamide	-53.70	-6.25	5.39	-5.22	-8.76	-8.76	-3.00	7
C10NH15O2	1-Nitroadamantane	-45.70	9.03	9.85	3.28	-0.64	-0.64	-5.73	7
C10NH15O2	2-Nitroadamantane	-43.00	7.84	7.40	2.30	-1.72	-1.72	-4.72	7
C13NH11O2	Phenol, 2-[(phenylimino)methyl]-, N-oxide	12.90	-1.60	-4.67	2.49	-3.98	-3.98	5.31	7
C14NH13O2	Benzenamine, N-[(4-methoxyphenyl)methylene]-, N	26.20	-4.45	-3.70	-4.76	-8.81	-8.82	1.43	7
C15NH17O2	N-(3-Phenoxy-2-hydroxypropyl)aniline	-44.10	5.51	3.58	4.99	-0.13	-0.26	7.30	7
C2N2H4O2	Oxalamide	-92.52	5.34	13.53	10.07	9.38	9.47	-2.60	7
C2N2H6O2	N-Nitrodimethylamine	-3.20	-2.63	4.09	-4.58	-5.26	-5.25	6.74	22
C3N2H6O2	Acetyl-urea	-105.60	4.62	13.04	6.76	5.92	5.92	3.76	7
C3N2H6O2	Propanediamide	-99.52	0.06	6.76	2.47	1.06	0.65	-3.89	7
C4N2H4O2	Pyrazine-1,4-dioxide	36.30	-3.56	-4.41	-3.29	-4.31	-4.31	3.67	7
C4N2H4O2	Uracil	-72.43	-1.75	-4.25	-3.16	-4.19	-4.19	-7.51	7
C5N2H6O2	Thymine	-78.56	-3.95	-0.83	-4.37	-5.80	-5.80	-10.46	7
C6N2H6O2	m-Nitroaniline	14.90	1.71	2.44	1.54	-0.15	-0.15	-3.38	7
C6N2H6O2	p-Nitroaniline	13.20	-0.25	-0.45	-1.13	-2.83	-2.83	-4.93	7
C6N2H14O2	Lysine	-102.50	-4.70	4.31	-6.27	-8.28	-8.28	-9.12	9
C8N2H8O2	Isophthalamide	-70.30	6.19	10.86	9.30	6.64	6.56	-3.61	7
C8N2H8O2	Teraphthalamide	-69.70	6.19	10.65	9.20	6.60	6.50	-3.70	7
C8N2H10O2	N,N-Dimethyl-m-nitroaniline	17.40	0.50	9.24	0.78	-1.84	-1.84	1.48	7
C8N2H10O2	N,N-Dimethyl-p-nitroaniline	16.10	-1.17	6.14	-1.98	-4.56	-4.56	0.53	7
C11N2H12O2	Tryptophan	-51.60	-0.59	-3.82	-3.60	-8.38	-8.38	-9.56	9
C2N3H5O2	Imidodicarbonic diamide	-104.40	5.34	12.00	9.22	7.11	7.57	0.89	7
C6N3H9O2	Histidine	-63.50	3.98	3.32	1.73	-0.76	-0.76	-7.90	9
C6N4H14O2	Argenine	-84.30	-5.28	5.13	0.55	-4.16	-5.21	-2.60	9
O3	Ozone	34.10	0.43	9.38	9.38	9.38	9.38	8.14	5
LiH5O3	LiOH.2H2O	-186.00	-16.38	-5.31	-10.92	-19.93	-15.55	-	9
LiH6O3	Li(+)(H2O)3	-68.20	-7.68	9.11	-2.82	-3.15	-3.16	-	9
Be3O3	Be3O3	-251.90	5.04	8.49	8.57	8.50	8.50	-	5
BH3O3	Trihydroxyborane	-237.16	11.51	8.65	8.96	8.78	8.78	-	7
B2O3	B2O3	-201.50	-16.59	-2.78	-2.58	-2.84	-2.84	-	8
B2H2O3	B2O3H2	-166.80	10.46	11.88	12.12	11.94	11.94	-	9
B3H3O3	B3O3H3	-288.80	1.99	-3.96	-3.51	-3.96	-3.96	-	8
C3H6O3	1,3,5-Trioxane	-111.32	-7.17	-10.28	-12.97	-13.44	-13.44	-10.52	7
C3H6O3	Methyl hydroxyacetate	-133.10	1.10	6.57	1.71	0.77	1.00	2.06	7
C3H8O3	Glycerol	-138.10	-5.29	-4.46	-5.21	-7.38	-7.12	-6.41	7
BC3H9O3	Trimethoxyborane	-214.90	4.75	13.02	0.76	-0.23	-0.23	-	8
C4H2O3	Maleic anhydride	-95.20	12.77	10.02	10.84	10.27	10.27	6.71	15
C4H6O3	Acetic anhydride	-137.10	-3.12	7.40	-1.51	-2.32	-2.32	-0.21	15
C4H10O3	Trimethoxymethane	-127.10	-2.57	2.71	-9.12	-10.43	-10.41	-7.38	7
C6H14O3	2,5,8-Trioxanonane	-124.60	0.01	10.21	-3.61	-4.96	-4.96	2.94	7
BC6H15O3	Triethoxyborane	-239.50	5.33	19.90	2.19	-0.09	-0.09	-	8
C7H6O3	m-Salicylic acid	-112.10	1.93	2.07	3.74	2.06	2.08	-1.30	7
C7H6O3	o-Salicylic acid	-118.50	3.62	1.87	5.11	1.67	2.50	2.69	7
C7H6O3	p-Salicylic acid	-117.70	5.27	4.61	6.25	4.60	4.60	2.56	7
C7H14O3	2,3-Butanediol, 2,3-dimethyl-, monoformate	-161.70	5.95	22.26	4.80	2.04	2.04	4.95	7
C10H14O3	Trimethoxymethyl benzene	-103.60	1.17	5.83	-1.36	-5.40	-5.40	-5.98	7
C10H22O3	1-tert-Butoxy-3-propoxy-2-propanol	-169.20	-1.59	19.02	-3.76	-7.95	-9.48	3.59	7
C11H24O3	1-Butoxy-3-tert-butyl-2-propanol	-172.80	-1.81	21.00	-3.93	-7.89	-7.77	2.93	7
C14H10O3	Benzoic acid, anhydride	-76.30	8.47	7.78	12.13	8.20	8.18	5.83	7
NO3	Nitrate radical	17.00	10.50	10.36	10.36	10.35	10.35	27.77	5
NO3	Nitrate anion	-74.70	-6.83	-15.55	-15.55	-15.56	-15.56	-6.30	3
NHO3	Nitric acid	-32.10	-2.18	-5.06	-4.97	-5.00	-5.00	-0.54	5
CNH3O3	Methyl nitrate	-29.11	-2.33	-3.63	-7.74	-7.98	-7.98	0.68	15
C2NH3O3	Oxamic acid	-132.00	7.01	12.94	11.38	10.82	10.92	-0.87	7
C2NH5O3	Ethyl nitrate	-36.83	-1.97	-0.89	-7.03	-7.50	-7.50	2.88	15
C3NH7O3	Serine	-133.50	-2.71	-0.79	-3.82	-5.03	-4.95	-8.25	9
C4NH3O3	2-Nitrofuran	-6.90	3.51	1.52	2.57	1.71	1.71	1.90	7
C4NH9O3	Threonine	-140.50	-1.87	4.24	-2.22	-3.84	-3.79	-6.89	9
C6NH5O3	m-Nitrophenol	-25.22	0.00	-0.54	0.97	-0.56	-0.57	-1.17	7
C6NH5O3	o-Nitrophenol	-30.78	-0.20	-4.31	-0.37	-1.23	-3.50	1.93	7
C6NH5O3	p-Nitrophenol	-27.41	-0.69	-2.29	-0.77	-2.31	-2.31	-1.11	7
C9NH11O3	Tyrosine	-111.60	-5.18	-4.44	-5.36	-8.66	-8.66	-10.05	9
N2O3	Dinitrogen trioxide	19.80	-0.15	9.41	9.50	9.39	9.39	-5.51	5
C4N2H4O3	Barbituric acid	-121.80	-9.45	-10.26	-10.40	-11.68	-11.68	-13.14	7
C4N2H8O3	Asparagine	-137.80	-3.83	1.05	-3.33	-5.21	-5.66	-10.01	9
C4N2H8O3	GLY-GLY	-136.40	1.57	6.57	2.14	0.73	0.78	-1.03	9
C5N2H10O3	Glutamine	-142.40	-3.02	3.33	-2.79	-4.77	-4.69	-9.27	9
C6N2H12O3	ALA-ALA	-152.40	3.97	14.42	3.99	1.32	1.46	-0.19	9
C9N2H6O3	8-Hydroxy-5-nitroquinoline	-0.41	-0.32	-3.53	-0.52	-3.83	-3.82	-3.72	7
C10N2H16O3	PRO-PRO	-131.40	-4.76	-4.05	-9.49	-14.36	-14.32	-11.97	9
C10N2H20O3	VAL-VAL	-160.60	-9.38	10.20	-8.57	-13.83	-13.66	-13.07	9
C12N2H24O3	ILE-ILE	-176.50	-2.41	20.37	-1.64	-7.57	-7.57	-5.13	9
C12N2H24O3	LEU-LEU	-177.10	-3.72	19.88	-3.02	-8.47	-8.36	-6.14	9
C3N3H3O3	1,3,5-Triazine-2,4,6(1H,3H,5H)-trione	-134.81	3.30	2.53	3.88	2.69	2.69	-4.07	7
C6N3H9O3	1,3,5-Trimethyl-s-triazine-2,4,6-trione	-141.10	8.42	22.98	12.01	9.47	9.47	10.99	7
C6N3H9O3	2,4,6-Trimethoxy-s-triazine	-70.10	-3.17	12.13	1.11	-1.06	-1.06	0.90	7
LiH8O4	Li(+)(H2O)4	-142.20	-1.95	20.44	4.80	3.98	3.97	-	9
LiH8O4	Li(I)(H2O)4(+) (BADTUV10)	-142.50	-1.67	20.72	5.07	4.26	4.25	-	9
B2H4O4	Tetrahydroxydiborane	-292.80	12.99	10.79	11.64	10.90	10.90	-	9
C2H2O4	Oxalic acid	-175.00	15.45	18.13	18.75	17.88	18.17	7.53	15
C2H6O4	Dioxybismethanol	-124.50	4.53	7.63	5.74	4.47	5.02	-0.73	7
C4H4O4	1,4-Dioxan-2,5-dione	-146.30	-0.99	-1.73	-3.29	-4.15	-4.16	-5.30	7
C4H6O4	Dimethyl oxalate	-169.52	11.19	19.92	12.22	11.28	11.28	9.30	7
C4H8O4	1,3,5,7-Tetroxane	-148.24	-7.20	-16.14	-19.43	-20.96	-20.95	-12.60	7
C5H8O4	Dimethyl malonate	-176.35	1.61	8.27	-0.46	-1.72	-1.72	4.26	7
C5H8O4	Ethylmalonic acid	-203.10	7.68	15.42	10.48	8.76	8.76	5.33	7
C5H8O4	Methylene diacetate	-186.58	-0.24	6.98	-2.29	-3.61	-3.61	2.80	7
C5H12O4	Tetramethoxymethane	-173.80	3.13	9.60	-5.30	-7.49	-7.49	-13.54	7
C6H10O4	1,1-Diacetoxyethane	-194.20	-2.00	10.12	-2.48	-4.52	-4.53	3.39	7
C6H10O4	Dimethyl methylmalonate	-183.69	3.54	14.99	3.50	1.56	1.55	4.85	7
C7H12O4	2,2-Diacetoxypropane	-199.30	-1.67	11.68	-5.09	-7.42	-7.42	3.72	7
C7H12O4	Diethyl malonate	-190.10	-0.36	11.27	-1.44	-3.29	-3.29	6.23	7
C7H12O4	Dimethyl dimethylmalonate	-191.86	6.94	23.44	7.53	4.98	4.98	6.83	7
C7H16O4	3,5,7,9-Tetraoxyundecane	-177.10	-1.65	3.36	-12.20	-15.57	-15.58	0.14	7
C8H16O4	12-Crown-4	-150.80	-12.06	-11.07	-20.88	-24.37	-24.38	-2.25	7
C10H6O4	5,8-Dihydroxy-1,4-naphthalenedione	-119.30	-1.03	-3.72	2.43	-4.94	-3.72	-2.57	7
C10H10O4	Dimethyl isophthalate	-150.40	6.48	11.65	5.67	2.84	2.84	6.04	7
C10H10O4	Dimethyl phthalate	-144.90	4.29	10.34	5.02	1.53	1.51	2.73	7
C10H22O4	1-(tert-Butyldioxy)-3-propoxy-2-propanol	-157.00	1.20	26.04	5.41	0.87	0.08	8.42	7
BeC10H14O4	Be(II)O4 (ACACBE02)	-275.20	-22.38	14.89	-1.42	-4.43	-4.44	-	9
C11H12O4	Benzal diacetate	-167.30	6.59	12.69	6.95	3.04	3.07	10.31	7
C11H24O4	1-Butoxy-1-tert-butyldioxy-2-propanol	-161.30	-4.16	25.50	0.57	-4.39	-4.47	-0.99	7
C12H14O4	1,1-Ethanediol, 2-phenyl-, diacetate	-167.30	-1.99	4.89	-2.11	-6.37	-6.40	3.77	7
C12H14O4	Benzyl diacetate	-161.77	-7.60	-0.65	-7.64	-11.96	-11.95	-2.01	7
BeC12H8O4	Be(II)O4(2-) (YAMBOD)	-211.10	-26.42	-5.12	-1.75	-4.90	-4.90	-	9
C14H6O4	1,4,9,10-Anthracenetetrone	-49.95	-4.28	-4.35	-0.07	-4.71	-4.72	-19.95	7
C14H8O4	1,4-Dihydroxy-9,10-anthracenedione	-112.60	-0.08	-3.20	4.13	-5.16	-3.73	-3.59	7
C14H10O4	Diphenyl oxalate	-104.50	11.86	13.49	17.34	13.31	13.31	8.82	7
C14H12O4	Dimethyl naphthalene-2,6-dicarboxylate	-132.70	5.82	9.17	4.31	-0.04	-0.05	3.43	7
Li2C16H26O4	Li(I)2(Cp)2O4 (DANPOX)	-173.80	-10.23	19.56	4.06	-3.71	-3.83	-	9
C18H30O4	p-Diacetylbenzene diethyl ketal	-189.70	-3.01	22.25	-5.08	-14.06	-19.79	5.14	7
C4NH7O4	Aspartic acid	-185.90	-0.38	1.80	-0.39	-2.37	-2.59	-4.63	9
C5NH9O4	Glutamic acid	-189.70	-2.51	1.08	-2.90	-4.65	-4.66	-5.87	9
C6NH5O4	4-Nitrocatechol	-69.31	-0.02	-0.41	1.62	-0.38	-0.25	-2.91	7
C7NH5O4	p-Nitrobenzoic acid	-68.70	0.09	-0.18	1.83	-0.17	-0.17	-1.74	7
N2O4	Dinitrogen tetroxide	2.17	4.93	7.10	7.30	7.05	7.05	2.11	5
CN2H2O4	Dinitromethane	-13.30	5.08	6.55	5.96	5.34	5.30	8.82	45
C6N2H4O4	m-Dinitrobenzene	11.30	5.95	4.10	5.99	4.08	4.08	6.17	15
C6N2H4O4	o-Dinitrobenzene	20.20	-2.95	-4.79	-2.91	-4.82	-4.82	-2.73	46
C6N2H4O4	p-Dinitrobenzene	13.30	4.01	2.95	4.83	2.94	2.94	4.53	46
C7N2H6O4	2,4-Dinitrotoluene	7.93	0.84	1.47	-1.29	-3.78	-3.78	0.59	7
C7N2H6O4	Dinitrophenylmethane	8.30	11.61	9.91	12.73	9.79	9.78	10.06	7
C22N2H20O4	N,N'-Bis(m-methoxyphenyl) terephthalamide	-81.30	-5.67	-7.33	-9.30	-17.09	-17.09	-6.02	7
C22N2H20O4	N,N'-Bis(o-methoxyphenyl) terephthalamide	-74.20	-8.72	-7.74	-9.16	-17.49	-17.35	-13.01	7
C22N2H20O4	N,N'-Bis(p-methoxyphenyl) terephthalamide	-76.60	-6.23	-6.23	-8.25	-15.97	-15.97	-11.66	7
CN3H3O4	Methyldinitramine	10.30	1.17	0.15	-3.54	-4.40	-4.40	14.00	7
LiCH5O5	LiHCO3.2H2O	-306.80	-1.04	4.68	1.13	-4.37	-1.84	-	9
C3H4O5	Tartronic acid	-227.50	7.42	10.57	11.87	10.78	10.82	1.06	7
C5H10O5	1,3,5,7,9-pentaoxecane	-186.38	-12.75	-26.48	-29.73	-32.11	-32.11	-17.74	7
C8H18O5	3,5,7,9,11-Pentaoxa-tridecane	-216.52	-8.24	-6.17	-22.52	-25.85	-25.89	-8.81	7
C10H20O5	15-Crown-5	-191.10	-17.11	-15.58	-25.94	-31.67	-31.72	-1.12	7
LiNH4O5	LiNO3.2H2O	-206.30	3.75	1.65	1.57	-1.67	2.03	-	9
N2O5	Dinitrogen pentoxide	2.70	-7.46	-15.40	-15.06	-15.46	-15.46	-2.20	5
C6N2H12O5	SER-SER	-211.60	-15.17	-14.29	-15.39	-19.55	-19.27	-20.56	9
C8N2H16O5	THR-THR	-230.20	-11.90	-5.63	-12.60	-19.49	-18.47	-14.83	9
LiH11O6	Li(+)(H2O)5.OH	-375.70	-38.52	-7.98	-17.40	-47.02	-33.59	-	9
LiH12O6	Li(+)(H2O)6	-252.90	-28.51	9.07	-10.96	-13.98	-11.93	-	9
B3H3O6	B3O3(OH)3	-521.90	9.04	2.68	3.71	2.39	2.39	-	9
BC6H9O6	Tri-acetyl borate	-348.30	-9.32	9.98	-2.29	-4.88	-4.88	-	9
C7H10O6	Trimethyl methanetricarboxylate	-252.08	2.13	10.92	0.83	-1.88	-1.88	2.90	7
C10H16O6	Triethyl methanetricarboxylate	-280.37	6.56	22.59	6.64	2.91	2.89	13.45	7
C11H18O6	Triethyl 1,1,1-ethanetricarboxylate	-286.19	5.82	28.51	9.15	4.17	4.12	11.10	7
LiC12H30O6	Li(I)O6(+) (COLGEP)	-213.00	9.52	31.72	6.13	-3.16	-3.25	-	9
LiC12H30O6	Li(I)O6(+) (LOLNOP01)	-213.10	9.63	31.82	6.23	-3.05	-3.15	-	9
LiC6NH10O6	Li(I)O4 (FECWIT)	-252.80	-1.23	7.50	1.62	-6.44	-2.11	-	9
CN3HO6	Trinitromethane	-3.20	11.02	10.83	12.52	10.90	10.88	9.60	47
C2N3H3O6	1,1,1-Trinitroethane	-12.40	11.59	16.93	14.24	12.02	12.01	6.44	45
C7N3H5O6	2,4,6-Trinitrotoluene	12.90	-2.13	-1.94	-3.87	-7.14	-7.14	-0.29	15
C9NH9O7	2-(Diacetoxymethyl)-5-nitrofuran	-184.40	0.78	8.99	2.82	-0.97	-1.63	3.41	7
C8N2H11O7	ASP-ASP	-269.00	-14.13	-14.32	-10.98	-17.72	-18.14	-14.99	9
C7N3H5O7	2,4,6-Trinitroanisole	-5.80	-10.06	-11.84	-12.47	-16.16	-16.16	-6.71	15
C8N3H7O7	2,4,6-Trinitrophenetole	-20.10	-4.62	-4.66	-6.87	-11.34	-11.34	0.90	15
BeC6H4O8	Be(II)O4(2-) (MALBEK)	-491.00	-24.13	-12.29	-12.00	-14.34	-14.35	-	9
C18H22O8	Tetraethylpyromellitate	-353.00	16.67	36.64	19.28	10.82	10.73	21.95	7
C22H30O8	Tetrapropyl 1,2,4,5-benzene tetracarboxylate	-370.00	12.02	40.55	19.77	9.05	5.16	21.63	7
BeC10N2H12O8	Beryllium (EDTA)	-444.50	-11.58	-15.30	-16.75	-24.38	-24.40	-	9
CN4O8	Tetranitromethane	18.50	9.81	12.82	15.15	12.53	12.53	-0.44	45
C3N3H5O9	Glycerol trinitrate	-64.70	-17.71	-35.45	-34.69	-37.84	-37.87	-5.31	15
C5N4H8O12	Pentaerythritol tetranitrate	-92.50	-17.07	-39.94	-39.08	-42.56	-45.01	0.43	15
C2N6O12	Hexanitroethane	42.80	4.45	9.62	15.20	8.84	8.83	-12.62	7
C4N7H5O12	Bis(2,2,2-trinitroethyl)-amine	11.30	12.82	14.06	18.39	11.73	10.50	1.30	7
F	Fluorine, cation	419.60	-183.53	-212.86	-212.86	-212.86	-212.86	-16.10	4
F	Fluorine, 2S(g) 2s(1)2p(6)	481.89	3.75	5.25	5.25	5.25	5.25	-0.05	7
F	Fluorine, atom	18.89	0.00	0.00	0.00	0.00	0.00	0.00	1
F	Fluoride, anion	-61.00	2.35	-0.62	-0.62	-0.62	-0.62	33.94	5
HF	Hydrogen fluoride	-65.14	3.20	1.53	1.53	1.53	1.53	-2.65	5
LiF	Lithium fluoride	-81.45	0.01	-4.51	-4.51	-4.51	-4.51	-	5
BeF	Beryllium fluoride	-41.80	-10.71	-4.10	-4.10	-4.10	-4.10	-	3
BF	BF	-29.20	34.88	-3.99	-3.99	-3.99	-3.99	-	8
BH2F	BH2F	-73.20	2.13	5.10	4.72	4.71	4.71	-	9
CF	Fluoromethylidyne	61.00	-16.40	-12.93	-12.93	-12.93	-12.93	-21.99	5
CH2F	Fluoromethyl, cation	200.30	1.51	1.77	1.05	1.05	1.05	-12.24	48
CH3F	Fluoromethane	-56.80	7.42	7.81	3.24	3.23	3.23	3.91	49
C2HF	Fluoroacetylene	30.00	-6.48	-8.58	-8.55	-8.59	-8.59	-17.05	5
C2H3F	Fluoroethylene	-32.50	0.23	0.62	-0.79	-0.85	-0.85	1.00	50
C2H4F	CH3CHF, cation	166.00	-0.52	2.93	-2.10	-2.20	-2.20	-5.57	51
C2H5F	Fluoroethane	-62.90	3.64	7.59	0.96	0.87	0.87	3.70	15
C3H7F	2-Fluoropropane	-69.40	-0.34	8.10	-1.93	-2.23	-2.23	2.46	15
C6H5F	Fluorobenzene	-27.76	3.16	2.57	3.44	2.61	2.61	4.66	15
C6H11F	Fluorocyclohexane	-80.45	6.09	10.43	2.85	1.68	1.67	5.14	7
C9H19F	1-Fluorononane	-101.20	6.66	22.21	4.59	2.86	2.86	6.92	7
CNF	Cyanogen fluoride	8.60	-8.97	-8.86	-8.86	-8.87	-8.87	-9.60	5
OF	Fluorine oxide	26.10	6.18	10.19	10.19	10.19	10.19	-1.52	52
HOF	Hypofluorous acid	-20.90	3.64	3.56	3.56	3.56	3.56	2.22	53
LiOF	Lithium hypofluorite	-39.50	15.48	14.30	14.30	14.30	14.30	-	9
LiH2OF	LiF.H2O	-147.80	1.83	5.13	1.04	0.97	0.97	-	9
BOF	FBO	-145.00	-4.53	1.86	1.87	1.86	1.86	-	8
CHOF	HCOF	-90.00	5.48	5.60	5.60	5.60	5.60	3.25	5
C2H3OF	Acetyl fluoride	-106.40	5.47	10.44	5.73	5.60	5.60	8.38	15
NOF	Nitrosyl fluoride	-15.70	7.87	12.74	12.74	12.74	12.74	1.04	5
O2F	Fluorine dioxide	3.00	-4.99	-11.91	-11.91	-11.92	-11.92	11.20	5
BH2O2F	Fluorodihydroxyborane	-249.50	8.83	7.47	7.72	7.62	7.62	-	8
C7H5O2F	p-Fluorobenzoic acid	-118.40	6.28	5.55	7.18	5.65	5.65	5.44	15
NO2F	Fluorine nitrite	-26.00	4.62	-2.50	-2.49	-2.50	-2.50	8.11	5
B3H2O3F	B3O3H2F	-382.60	1.43	-3.09	-2.62	-3.20	-3.20	-	8
NO3F	Fluorine nitrate	2.50	-3.80	-7.73	-7.65	-7.75	-7.75	6.77	5
CN2HO4F	Fluorodinitromethane	-56.10	10.27	11.12	12.05	11.23	11.23	10.54	7
C7N2H5O4F	Fluorodinitrophenylmethane	-16.90	-4.96	-5.07	-2.19	-5.26	-5.27	-6.86	7
LiH10O5F	Li(+)(H2O)5.F	-402.40	-22.92	10.19	1.86	-5.01	-12.66	-	9
F2	Fluorine	0.00	-15.87	0.34	0.34	0.34	0.34	-3.41	2
Li2F2	Lithium fluoride, dimer	-224.80	5.53	13.52	13.53	13.51	13.51	-	3
BeF2	Beryllium difluoride	-189.70	6.16	9.24	9.28	9.25	9.25	-	3
BHF2	BHF2	-176.00	4.78	3.43	3.45	3.44	3.44	-	9
BHF2	Difluoroborane (1)	-175.40	4.18	2.83	2.85	2.84	2.84	-	7
CF2	Difluoromethylene	-45.00	-24.58	-18.03	-18.03	-18.03	-18.03	-26.75	54
CHF2	Difluoromethyl, cation	142.40	6.58	4.44	4.45	4.45	4.45	-10.23	48
CH2F2	Difluoromethane, cation	185.20	-7.51	-3.21	-12.14	-12.15	-12.15	-17.12	48
CH2F2	Difluoromethane	-108.13	10.05	4.57	3.39	3.38	3.38	4.14	15
BCH3F2	Difluoromethylborane	-199.00	9.81	13.01	8.20	8.04	8.04	-	8
C2F2	Difluoroacetylene	5.00	-10.73	-14.22	-14.18	-14.24	-14.24	-19.60	5
C2H2F2	gem-Difluoroethylene	-80.50	6.92	3.76	3.87	3.76	3.76	5.19	15
C2H3F2	CH3CF2, cation	107.00	7.56	10.07	5.36	5.22	5.22	1.68	51
C2H4F2	1,1-Difluoroethane	-118.80	5.54	6.60	1.75	1.62	1.62	5.63	15
BC2H3F2	F2BCHCH2	-171.00	4.59	6.24	5.10	4.81	4.81	-	8
C6H4F2	1,2-Difluorobenzene	-67.65	-0.86	-1.62	-0.65	-1.60	-1.60	1.19	7
C6H4F2	1,3-Difluorobenzene	-73.90	2.43	0.30	1.44	0.50	0.50	5.09	26
C6H4F2	1,4-Difluorobenzene	-73.30	2.40	0.86	2.00	1.07	1.06	5.09	26
NF2	NF2.	10.10	7.97	9.19	9.19	9.19	9.19	-11.52	5
NF2	Difluoro nitrogen, anion	-29.50	13.00	16.33	16.33	16.32	16.32	6.06	55
C4NH9F2	t-Butyldifluoroamine	-46.00	10.10	22.58	8.31	7.15	7.15	6.33	7
C7NH7F2	N,N'-Difluorobenzylamine	1.79	8.37	7.16	7.27	5.45	5.45	7.62	7
N2F2	cis-Difluorodiazene	16.40	6.78	10.41	10.45	10.41	10.41	7.94	5
N2F2	trans-Difluorodiazene	19.40	14.18	16.28	16.34	16.26	16.26	19.62	5
OF2	Difluorine oxide	5.90	-2.41	-1.65	-1.64	-1.65	-1.65	3.14	5
Be2OF2	Be(OF)2	-287.90	13.80	-0.26	-0.11	-0.19	-0.19	-	5
BOF2	F2BO	-200.00	0.81	8.70	8.71	8.69	8.69	-	56
BHOF2	Difluorohydroxyborane (1)	-259.00	0.41	0.16	0.29	0.23	0.23	-	7
BHOF2	F2BOH	-260.70	2.11	1.86	1.99	1.93	1.93	-	8
COF2	Carbonyl fluoride	-152.70	13.86	13.01	13.01	13.00	13.00	10.48	15
B3HO3F2	B3O3HF2	-475.80	0.36	-2.32	-1.83	-2.55	-2.55	-	8
Li3F3	Lithium fluoride, trimer	-362.62	11.33	28.54	29.07	28.86	28.86	-	7
LiBeF3	Lithium trifluoroberyllate	-332.30	7.81	19.45	19.55	19.51	19.51	-	3
BF3	Boron trifluoride	-271.60	0.28	1.69	1.70	1.68	1.68	-	8
CF3	Trifluoromethyl, cation	99.30	7.41	2.60	2.60	2.59	2.59	-6.03	48
CF3	Trifluoromethyl	-112.40	-11.36	-13.46	-13.45	-13.47	-13.47	-26.28	5
CF3	Trifluoromethyl, anion	-163.40	-26.24	-25.99	-25.99	-26.00	-26.00	-19.41	55
CHF3	Trifluoromethane, cation	151.90	-1.92	-7.03	-7.01	-7.02	-7.02	-9.92	48
CHF3	Trifluoromethane	-166.30	9.16	3.62	3.63	3.62	3.62	1.20	15
C2HF3	Trifluoroethylene	-117.30	-4.65	-7.93	-7.71	-7.87	-7.87	-7.76	15
C2H2F3	CF3CH2, cation	114.00	-0.43	-1.09	-1.70	-1.85	-1.85	-3.66	51
C2H2F3	CH2F.CF2, cation	81.00	9.09	4.62	3.43	3.24	3.24	0.36	51
C2H2F3	CF3CH2.	-123.60	-10.00	-13.14	-14.08	-14.23	-14.23	-15.16	57
C2H3F3	1,1,1-Trifluoroethane	-178.90	4.15	6.84	2.30	2.12	2.12	2.60	7
C7H5F3	(Trifluoromethyl)-benzene	-138.87	1.37	-1.91	-0.44	-1.89	-1.89	-2.51	7
C7H5F3	Trifluoromethylbenzene	-143.20	5.75	2.48	3.95	2.48	2.48	1.93	15
NF3	Nitrogen trifluoride	-31.60	3.43	2.37	2.37	2.36	2.36	-5.54	5
C2NF3	Trifluoroacetonitrile	-118.40	0.03	-2.74	-2.47	-2.77	-2.77	-2.34	5
C2NF3	Trifluoromethylisocyanide	-99.70	-12.10	-7.91	-7.59	-7.85	-7.85	-7.46	7
BC3NH9F3	Trimethyamine-Boron trifluoride	-304.40	3.07	12.91	-0.20	-1.64	-1.64	-	3
BC2H6OF3	(CH3)2O-BF3	-328.20	10.85	9.50	11.87	11.34	-7.26	-	8
BC4H10OF3	(CH3CH2)2O-BF3	-343.80	-4.51	5.25	-6.62	-8.52	-8.53	-	3
NOF3	F3NO	-39.00	9.10	-3.16	-3.16	-3.18	-3.18	24.74	5
C2HO2F3	Trifluoroacetic acid	-243.00	1.75	3.50	3.94	3.51	3.51	-2.77	7
B3O3F3	B3O3F3	-567.70	-1.89	-2.27	-1.76	-2.61	-2.61	-	8
BeF4	Be(II)F4(2-) (KIPPEE)	-311.50	-29.32	-8.91	-8.87	-8.93	-8.93	-	9
BF4	Fluoroboric acid anion	-405.80	-15.07	-16.64	-16.63	-16.65	-16.65	-	9
B2F4	Tetrafluorodiborane	-344.00	-4.33	3.12	3.31	3.03	3.03	-	8
CF4	Carbon tetrafluoride	-223.30	7.36	4.21	4.21	4.19	4.19	-5.29	15
C2F4	Tetrafluoroethylene	-157.90	-8.56	-11.44	-11.23	-11.46	-11.46	-12.49	15
C6H2F4	1,2,4,5-Tetrafluorobenzene	-154.60	-2.23	-4.53	-3.19	-4.38	-4.38	1.40	7
C7H4F4	1-Fluoro-3-(trifluoro-methyl)benzene	-189.35	6.01	1.68	3.43	1.86	1.86	3.57	7
N2F4	Tetrafluorohydrazine	-2.00	-5.86	-5.18	-5.03	-5.23	-5.23	-6.19	5
C6N2H10F4	N,N,N',N'-tetrafluoro-1,1-cyclohexanediamine	-41.60	7.09	9.04	3.13	0.33	0.34	-2.47	7
C6N2H12F4	N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentane	-52.80	4.97	14.47	2.95	0.07	0.05	5.11	7
C7N2H14F4	1,1-Bis(difluoroamine)heptane	-52.80	1.67	12.43	0.84	-1.67	-1.68	-0.17	7
COF4	Perfluoromethanol	-182.80	5.37	1.93	2.04	1.90	1.90	4.00	7
CO2F4	Bis(fluoroxy)perfluoromethane	-134.90	-2.42	-5.56	-5.27	-5.60	-5.61	5.23	7
C6HF5	Pentafluorobenzene	-192.50	-4.41	-6.71	-5.43	-6.77	-6.77	-0.61	15
C7H3F5	2,3,4,5,6-Pentafluorotoluene	-201.60	-4.03	-0.94	-4.38	-6.18	-6.18	-0.38	7
CNF5	Pentafluoromethylamine	-169.00	9.02	6.61	6.90	6.57	6.57	2.33	7
CN3F5	Pentafluoroguanidine	22.87	-3.95	-7.78	-6.97	-7.93	-7.94	-6.29	7
C6HOF5	Pentafluorophenol	-228.80	-7.01	-7.49	-6.08	-7.68	-7.68	-5.79	7
C2F6	Hexafluoroethane	-321.20	9.32	6.35	6.85	6.32	6.32	2.02	5
C4F6	Perfluorobutadiene	-253.40	9.91	6.23	7.10	6.61	6.09	8.92	7
C6F6	Hexafluorobenzene	-242.50	6.26	4.23	5.43	3.95	3.95	10.41	7
CN2F6	Hexafluorodimethylamine	-108.83	3.28	0.81	1.49	0.64	0.64	-2.03	7
C2OF6	Dimethyl perfluoroether	-368.95	2.79	-5.47	-4.93	-5.50	-5.50	-16.17	58
C3OF6	Perfluoroacetone	-342.60	5.49	5.61	6.55	5.61	5.60	-1.50	59
C7H6O4F6	Hexafluoropentanedioic acid, dimethyl ester	-460.47	0.92	10.22	5.30	1.56	1.52	12.39	7
CN3F7	Heptafluoromethane triamine	-47.83	-5.18	-8.06	-6.80	-8.29	-8.30	-11.48	7
C3F8	Perfluoropropane	-426.15	15.88	12.61	13.77	12.60	12.60	10.72	58
C4F8	Perfluorobut-2-ene	-389.90	5.52	-0.22	1.03	-0.31	-0.32	2.76	7
C4F8	Perfluorocyclobutane	-369.50	-5.85	-12.21	-10.77	-12.23	-12.23	-12.77	15
C7F8	Octafluorotoluene	-356.80	5.37	1.62	3.50	1.27	1.27	6.33	7
CN4F8	Octafluoromethanetetramine	0.37	-3.56	-8.01	-6.02	-8.41	-8.41	-15.50	7
C3O2F8	Perfluorodimethoxymethane	-520.60	4.03	-7.98	-6.41	-8.00	-8.05	-22.50	58
C4F10	n-Perfluorobutane	-515.30	6.45	3.54	5.41	3.52	3.52	3.24	7
C6F10	Decafluorocyclohexene	-461.90	-1.79	-6.86	-4.23	-6.98	-6.98	6.74	7
C5NF11	Undecafluoropiperidine	-478.90	-2.53	-6.15	-3.20	-6.45	-6.45	5.16	7
C2N5F11	Tetrakis(difluoroamine)-N-1,1-trifluorodimethyl	-84.40	-7.16	-11.32	-7.97	-11.84	-11.90	-18.77	7
C6F12	Dodecafluorocyclohexane	-590.50	1.65	-1.24	2.11	-1.28	-1.28	10.63	7
C6OF14	Bis-(n-perfluoropropyl ether)	-769.30	7.26	4.63	7.86	4.46	4.45	3.17	7
C6NF15	Perfluorotriethylamine	-750.10	2.46	2.65	6.64	2.09	2.74	-5.36	7
C7F16	Perfluoroheptane	-809.13	5.40	5.02	9.43	4.79	4.78	8.63	7
C9F16	cis-Perfluorobicyclo[4,3,0]nonane	-767.73	-7.52	-10.51	-4.34	-10.06	-10.16	8.00	7
C9F16	trans-Perfluorobicyclo[4,3,0]nonane	-768.88	-6.32	-9.64	-3.62	-9.47	-9.47	7.70	7
C9F18	Perfluoro 3-ethyl 2,4 dimethyl pent-2-en	-897.06	-4.00	-8.02	-1.46	-8.66	-8.65	-8.53	7
C10F18	Perfluoro cis decalin	-866.18	-7.34	-8.36	-1.04	-7.47	-7.51	12.26	7
C8OF18	Perfluoro-di(n-butyl) ether	-951.05	-8.31	-10.75	-5.94	-10.88	-10.92	-8.31	7
C10F22	Perfluoro-2,7-dimethyloctane	-1108.80	0.77	1.77	9.45	2.05	1.42	5.49	7
C12NF27	Perfluorotributylamine	-1334.50	-2.68	-7.31	2.91	-8.08	-7.74	2.14	7
Na	Sodium, cation	144.36	15.40	-14.08	-14.08	-14.08	-14.08	-	7
Na	Sodium, 2P(u) - 3s(0)3p(1)	48.50	-0.43	0.02	0.02	0.02	0.02	-	7
Na	Sodium, atom	25.65	0.00	0.00	0.00	0.00	0.00	-	1
Na	Sodium, anion	13.10	6.70	-11.18	-11.18	-11.18	-11.18	-	60
NaH	Sodium hydride	29.70	14.11	8.24	8.24	8.24	8.24	-	7
NaLi	Sodium lithium	33.95	0.16	-2.05	-2.05	-2.05	-2.05	-	3
NaCN	Sodium cyanide	22.53	1.39	5.36	5.38	5.38	5.38	-	7
NaO	Sodium oxide	20.00	7.28	14.03	14.03	14.03	14.03	-	7
NaHO	Sodium hydroxide	-43.70	-0.89	-3.28	-3.28	-3.28	-3.28	-	7
NaLiO	Lithium sodium oxide	-25.00	-1.09	-8.84	-8.84	-8.84	-8.84	-	7
NaH3O2	NaOH.H2O	-96.10	-13.70	-4.82	-8.97	-8.99	-8.98	-	9
NaH4O2	Na(+)(H2O)2	-1.40	5.87	7.53	-0.84	-0.85	-0.85	-	9
NaBO2	NaBO2	-153.40	11.58	0.04	0.10	0.09	0.09	-	61
NaH5O3	NaOH.(H2O)2	-171.10	-9.21	5.53	-5.25	-8.89	1.75	-	9
NaH6O3	Na(+)(H2O)3	-68.90	1.70	16.12	3.61	3.52	3.52	-	9
NaH8O4	Na(+)(H2O)4	-132.00	-4.24	21.81	5.21	5.00	5.00	-	9
NaCH5O5	NaHCO3.(H2O)2	-290.40	-3.41	-8.50	-10.27	-12.65	-11.48	-	9
NaNH4O5	NaNO3.(H2O)2	-194.00	1.85	-11.76	-8.19	-12.34	-11.14	-	9
NaH12O6	Na(+)(H2O)6	-251.80	-16.34	22.21	2.87	-0.68	-4.09	-	9
NaF	Sodium fluoride	-69.60	1.96	5.59	5.59	5.59	5.59	-	3
Na2	Sodium dimer, cation	147.61	-3.03	-7.19	-7.19	-7.19	-7.19	-	3
Na2	Sodium, dimer	33.95	-29.35	-6.50	-6.50	-6.50	-6.50	-	3
Na2C2N2	Sodium cyanide, dimer	-2.10	-4.41	0.33	0.78	0.56	0.59	-	7
Na2O	Disodium oxide	-8.60	-5.22	11.13	11.14	11.14	11.14	-	62
Na2H2O2	Sodium hydroxide, dimer	-145.20	2.22	1.05	1.09	1.05	1.05	-	7
Na2F	Disodium fluoride, cation	15.20	14.68	-4.63	-4.61	-4.61	-4.61	-	63
Na2F2	Sodium fluoride, dimer	-202.34	8.67	2.89	2.92	2.88	2.88	-	7
Mg	Magnesium, dication	561.30	-13.51	-18.20	-18.20	-18.20	-18.20	-	7
Mg	Magnesium, cation	211.33	-6.19	-4.32	-4.32	-4.32	-4.32	-	7
Mg	Magnesium, 1P(u) 3s(1)3p(1)	100.21	34.57	-1.34	-1.34	-1.34	-1.34	-	7
Mg	Magnesium, atom	35.00	-7.45	-6.50	-6.50	-6.50	-6.50	-	1
MgH	Magnesium hydride (MgH)	40.50	41.77	10.35	10.35	10.35	10.35	-	5
MgH2	Magnesium hydride (MgH2)	37.50	0.27	9.36	9.38	9.36	9.36	-	64
MgCH4	Methyl magnesium hydride	28.40	-16.36	2.49	-2.64	-2.69	-2.69	-	64
MgC2H2	MgH(CCH)	80.30	-9.54	1.25	1.35	1.31	1.31	-	64
MgC2H4	MgH(CH=CH2)	57.60	-18.83	-8.06	-9.43	-9.50	-9.50	-	64
MgC2H6	Dimethylmagnesium	15.30	-23.74	-0.79	-11.15	-11.30	-11.30	-	64
MgC4H10	Mg(II)C2 (GIMNIZ)	8.20	-25.28	-4.16	-17.74	-18.07	-18.07	-	9
MgC10H10	Dicyclopentadienyl magnesium	32.60	26.00	25.50	28.80	26.46	26.45	-	15
MgNH3	Amino magnesium hydride	14.80	32.62	17.48	14.61	14.56	14.56	-	64
MgCNH	Magnesium hydride cyanide	51.40	-11.04	5.66	5.73	5.69	5.69	-	64
MgN2H4	Diamino magnesium	-6.20	85.53	30.59	24.38	24.24	24.24	-	64
MgC2N2	Magnesium cyanide	60.50	-3.19	8.78	8.92	8.81	8.81	-	64
MgC8N2H22	Mg(II)C2N2 (MEENMG)	-16.60	-5.60	27.61	-0.73	-5.60	-5.71	-	9
MgC15N4H35	Mg(II)N4C(+) (FIZREM)	78.50	20.18	15.93	-22.50	-34.24	-34.27	-	9
MgC12N6H18	Mg(II)N6(2+) (DOTZIV)	339.70	70.73	19.51	-5.08	-9.95	-9.95	-	9
MgO	Magnesium oxide	34.00	-3.24	13.93	13.93	13.93	13.93	-	9
MgHO	Magnesium hydroxide	-22.00	1.62	-9.22	-9.21	-9.21	-9.21	-	65
MgH2O	Magnesium hydride hydroxide	-43.50	-12.75	-6.11	-6.05	-6.09	-6.09	-	64
MgCNHO	Magnesium cyanide hydroxide	-30.80	-3.40	1.24	1.36	1.26	1.26	-	64
MgH2O2	Magnesium di-hydroxide	-113.80	1.49	-0.30	-0.20	-0.30	-0.30	-	9
MgC10H22O2	Mg(II)C2O2 (DOBXIB)	-101.30	-23.89	-0.62	-18.18	-23.12	-23.15	-	9
MgC18H26O2	Mg(II)(Cp)CO2 (HUXSAU)	-63.90	-20.89	-11.41	-12.30	-22.24	-22.30	-	9
MgH8O4	Mg(II)O4(2+) (INSMGC)	104.20	4.71	23.38	9.69	8.49	8.48	-	9
MgC10H14O4	Magnesium di-acetylacetonate	-273.20	-0.32	15.74	-1.00	-3.63	-3.64	-	66
MgC16N5H11O4	MgN3O2	-127.90	67.15	10.56	18.21	10.46	10.44	-	9
MgH10O6	Mg(OH)2.4(H2O)	-384.30	-23.45	2.14	-7.75	-21.23	-9.57	-	9
MgH11O6	Mg(II)(H2O)5.OH	-258.70	-20.20	11.29	-4.10	-9.78	-5.97	-	9
MgH12O6	Mg(++)(H2O)6	-52.30	-0.50	27.50	8.25	5.83	5.83	-	9
MgC10H18O6	Mg(II)O6 (DACAMG)	-388.30	-26.22	5.49	-14.39	-22.31	-22.89	-	9
MgC4H14O8	Mg(II)O6 (FELGUY)	-527.70	-21.94	15.28	1.36	-10.69	-5.14	-	9
MgC10N2H12O8	Magnesium EDTA (=)	-467.80	26.75	-15.73	-16.49	-23.76	-23.77	-	9
MgC12H9O9	Mg(II)O6(-) (GAPSEV)	-475.40	-1.38	4.29	9.77	4.23	4.22	-	9
MgC10N4H10O10	Mg(II)O6 (DAVGAI)	-519.90	-0.87	3.10	10.35	-3.87	3.36	-	9
MgC8H14O12	Mg(II)O6 (BESXON)	-651.10	-15.34	-7.47	-3.19	-14.73	-12.41	-	9
MgF	Magnesium fluoride	-56.60	55.32	13.78	13.78	13.78	13.78	-	5
MgHF	Magnesium hydride fluoride	-70.30	-2.95	10.47	10.50	10.47	10.47	-	64
MgCH3F	Methyl magnesium fluoride	-74.60	-9.21	3.36	-1.71	-1.79	-1.79	-	64
MgF2	Magnesium difluoride	-173.00	33.51	35.82	35.86	35.81	35.81	-	3
Mg2F4	Magnesium difluoride, dimer	-410.70	78.50	76.47	76.70	76.46	76.46	-	5
Al	Aluminum, cation	218.10	32.79	-9.00	-9.00	-9.00	-9.00	-	5
Al	Aluminium, atom	79.49	-6.29	-0.99	-0.99	-0.99	-0.99	-	7
AlH	Aluminum hydride	62.00	-17.08	10.26	10.26	10.26	10.26	-	5
AlC3H9	Trimethylaluminum	-20.90	11.05	10.64	-3.70	-4.39	-4.39	-	15
AlC4H12	Al(III)C4(-) (CUVMAH)	-56.50	-23.82	18.77	1.01	-0.48	-0.48	-	9
AlC6H15	Triethylaluminum	-39.10	-1.00	13.89	-5.60	-7.07	-7.07	-	15
AlN	Aluminum nitride	125.00	53.19	29.13	29.13	29.13	29.13	-	5
AlC3NH12	Al(III)C3N (LINZOX)	-56.70	21.60	40.42	19.13	17.57	17.57	-	9
AlC5NH12	Al(III)C3N (ANTMAL)	-7.10	-4.31	15.16	-2.80	-4.49	-4.49	-	9
AlO	Aluminum oxide, cation	237.30	19.10	-9.61	-9.61	-9.61	-9.61	-	5
AlO	AlO	16.00	12.26	-9.65	-9.65	-9.65	-9.65	-	5
AlO	Aluminum oxide, anion	-64.40	19.30	14.39	14.39	14.39	14.39	-	5
AlHO	Aluminum hydroxide, cation	171.00	2.66	7.14	7.14	7.14	7.14	-	9
AlHO	Aluminum hydroxide	-43.00	3.34	4.96	4.96	4.96	4.96	-	5
AlHO	H-Al=O	-8.00	-3.04	1.62	1.69	1.67	1.67	-	5
AlHO	Aluminum hydroxide, anion	-55.00	-44.18	30.84	30.84	30.84	30.84	-	5
AlO2	Aluminum dioxide	-20.60	6.69	-2.61	-2.53	-2.61	-2.61	-	5
AlO2	Aluminum dioxide, anion	-116.00	-37.48	-14.84	-14.76	-14.84	-14.84	-	5
AlHO2	Aluminum oxide hydroxide	-110.00	-7.58	11.89	11.99	11.88	11.88	-	5
AlC5H12O2	Al(III)C3O(-) (AACMAL)	-189.20	-17.51	14.84	-2.79	-4.90	-4.90	-	9
AlH10O6	Al(III)(H2O)4(OH)2	-256.80	-54.65	10.00	-3.92	-8.01	-5.77	-	9
AlH12O6	Al(III)(H2O)6	319.20	-33.89	29.59	13.50	11.28	11.28	-	9
AlC10N2H12O8	Aluminum (III) EDTA	-509.80	41.74	-6.20	-7.87	-15.32	-15.34	-	9
AlC6O12	Aluminum trisoxalate	-618.40	6.35	-5.35	-1.75	-5.17	-5.17	-	9
AlC6HO12	Aluminum trisoxalato H1	-691.70	14.59	4.08	7.73	4.16	4.16	-	9
AlC6H2O12	Aluminum trisoxalato H2	-690.20	19.23	11.83	15.60	11.98	11.98	-	9
AlC6H3O12	Aluminum trisoxalato H3	-622.10	28.64	23.24	27.31	23.24	23.45	-	9
AlF	Aluminum fluoride, cation	165.40	16.50	-18.50	-18.50	-18.50	-18.50	-	5
AlF	Aluminum fluoride	-63.50	6.20	-10.86	-10.86	-10.86	-10.86	-	5
AlOF	Aluminum oxide fluoride	-139.00	20.07	12.67	12.75	12.68	12.68	-	5
AlF2	Aluminum difluoride, cation	22.00	20.92	-7.97	-7.90	-7.98	-7.98	-	5
AlF2	Aluminum difluoride	-166.00	11.62	13.08	13.13	13.09	13.09	-	5
AlF2	Aluminum difluoride, anion	-217.00	18.32	8.24	8.26	8.24	8.24	-	5
AlOF2	Aluminum difluoride oxide, anion	-311.56	5.61	27.30	27.45	27.33	27.33	-	5
AlF3	Aluminum trifluoride	-289.00	-12.66	-4.58	-4.44	-4.56	-4.56	-	5
AlF4	Aluminum tetrafluoride, anion	-476.00	-1.53	20.23	20.43	20.24	20.24	-	5
LiAlF4	Lithium tetrafluoroaluminate	-440.39	-11.01	0.23	0.59	0.40	0.40	-	3
AlF6	Al(III)F6(3-) (YAXXAW)	-333.50	-50.05	-11.80	-11.53	-11.87	-11.87	-	9
NaAlF4	Sodium tetrafluoroaluminate	-446.70	-2.41	1.83	2.10	1.90	1.90	-	3
Al2O	Dialuminum oxide, cation	155.90	6.76	2.23	2.23	2.23	2.23	-	5
Al2O	Dialuminum oxide	-34.70	-7.72	-2.27	-2.27	-2.27	-2.27	-	5
Al2O2	Al2O2, cation	135.60	-20.33	-6.94	-6.81	-6.89	-6.89	-	5
Al2O2	Aluminum oxide, dimer	-94.30	-26.73	5.30	5.43	5.35	5.35	-	5
Al2F6	Aluminum trifluoride, dimer	-629.45	-9.15	0.86	1.69	1.19	1.19	-	5
Si	Silicon, cation	261.02	2.98	12.77	12.77	12.77	12.77	-	7
Si	Silicon, 1D(g) 3s(2)3p(2)	17.58	1.81	-8.00	-8.00	-8.00	-8.00	-	7
Si	Silicon, 1S(g) 3s(2)3p(2)	43.58	-43.58	-28.67	-28.67	-28.67	-28.67	-	7
Si	Silicon, 3D(u) 3s(1)3p(3)	138.74	-49.39	10.34	10.34	10.34	10.34	-	7
Si	Silicon, 5S(u) 3s(1)3p(3)	95.20	-28.98	6.65	6.65	6.65	6.65	-	7
Si	Silicon, atom	108.39	-31.23	-3.12	-3.12	-3.12	-3.12	-	1
SiH	SiH	86.30	4.55	7.44	7.44	7.44	7.44	-	3
SiH3	Silyl, cation	234.10	-9.72	-29.42	-29.54	-29.54	-29.54	-	67
SiH3	Silyl	46.40	-21.13	8.74	8.68	8.67	8.67	-	68
SiH3	Silyl, anion	14.00	-15.97	4.44	4.41	4.40	4.40	-	67
SiH4	Silane	8.20	4.65	-0.54	-1.05	-1.06	-1.06	-	5
SiCH5	Methylsilyl	30.50	-22.97	5.48	0.40	0.32	0.32	-	68
SiCH6	Methylsilane	-7.80	3.07	2.90	-2.46	-2.59	-2.59	-	23
SiC2H6	Vinylsilane	-1.90	17.55	17.63	16.17	15.96	15.95	-	3
SiC2H7	Dimethylsilyl	14.30	-21.94	11.41	1.78	1.47	1.47	-	68
SiC2H8	Dimethylsilane	-20.00	-2.24	3.20	-6.41	-6.78	-6.78	-	23
SiC2H8	Ethylsilane	-15.00	6.12	8.70	1.78	1.54	1.54	-	69
SiC3H9	Trimethylsilyl	-0.80	-19.89	18.71	4.80	4.11	4.10	-	68
SiC3H10	Trimethylsilane	-37.40	0.97	12.02	-1.74	-2.51	-2.51	-	23
SiC4H12	Diethylsilane	-43.60	15.30	25.82	12.81	12.14	12.13	-	70
SiC4H12	Tetramethylsilane	-55.70	7.06	24.42	6.70	5.41	5.41	-	71
SiC5H12	1,1-Dimethylsilacyclobutane	-33.70	2.25	14.76	1.32	-0.07	-0.07	-	23
SiC6H16	Triethylsilane	-39.50	-6.89	11.68	-6.97	-8.60	-8.60	-	70
SiC8H13	SiC4(-) (FOGMET)	-19.70	-16.58	1.42	-9.83	-12.10	-12.11	-	9
SiC8H20	Tetraethylsilane	-64.40	1.28	28.64	4.68	1.60	1.60	-	70
SiC4NH9	SiC4 (BAWNUI)	-9.70	-17.37	3.85	-9.24	-10.49	-10.49	-	9
SiC8NH14	SiC3N(+) (CASKIQ)	123.90	-6.16	5.85	-6.10	-8.90	-8.90	-	9
SiC3H10O	Trimethylsilicon hydroxide	-119.40	9.30	16.17	3.30	2.22	2.22	-	15
SiO2	Silicon dioxide	-73.00	-39.66	11.08	11.09	11.08	11.08	-	5
SiC2H6O2	SiH3O (BAHTAF)	-117.90	-3.37	4.88	0.41	0.06	0.06	-	9
SiH4O4	Si(OH)4	-288.80	1.88	-15.17	-14.49	-15.02	-15.02	-	9
SiC6NH13O4	SiO4N (BOJLER)	-263.40	12.42	24.51	18.24	15.32	15.32	-	9
SiF	Silicon fluoride	1.70	-23.19	-5.87	-5.87	-5.87	-5.87	-	3
SiH3F	Fluorosilane	-84.50	-7.88	-2.65	-2.79	-2.80	-2.80	-	72
SiC4H12F	SiMe4F, anion	-147.50	19.01	22.49	4.15	2.80	2.83	-	73
SiF2	Silicon difluoride	-141.20	23.02	-6.99	-6.91	-6.99	-6.99	-	74
SiH2F2	Difluorosilane	-189.00	-1.96	1.68	1.77	1.74	1.74	-	74
SiOF2	SiOF2	-231.00	-0.19	-0.18	-0.13	-0.18	-0.18	-	5
SiF3	Trifluorosilyl	-245.00	-4.92	2.52	2.59	2.52	2.52	-	68
SiHF3	Trifluorosilane	-287.00	4.40	1.64	1.78	1.72	1.72	-	5
SiC7N2H9F3	SiF3N2 (CEWVEF)	-271.50	2.25	10.74	7.35	4.65	4.65	-	9
SiC2H5OF3	SiF3C (BAZGUF)	-330.50	8.55	13.42	8.14	7.57	7.57	-	9
SiF4	Silicon tetrafluoride	-386.00	20.90	10.77	10.84	10.75	10.75	-	74
SiF5	Silicon pentafluoride, anion	-507.10	-10.55	-9.74	-9.54	-9.76	-9.76	-	73
SiF6	SiF6(2-) (JIJKOC)	-525.70	-11.38	-3.02	-2.80	-3.11	-3.11	-	9
Si2H6	Disilane	17.10	3.43	0.01	-0.36	-0.47	-0.47	-	75
Si2C6H18	Hexamethyldisilane	-85.80	11.90	38.10	12.25	9.67	9.66	-	23
Si2C6NH19	Hexamethyldisilazane	-113.90	13.40	34.25	9.72	6.74	6.80	-	15
Si2C6H18O	Hexamethyldisiloxane	-185.80	8.21	33.02	8.21	5.85	5.84	-	15
Si2H6O7	H6Si2O7	-550.00	5.98	-3.92	-2.08	-3.12	-3.12	-	9
Si3H8	Trisilane	28.90	-1.38	-6.22	-6.35	-6.52	-6.52	-	3
Si5C12H36	Si(SiMe3)4 (GUFMOJ)	-159.40	4.00	58.54	11.36	5.02	5.00	-	9
P	Phosphorus, cation	317.93	10.46	-18.24	-18.24	-18.24	-18.24	-21.56	7
P	Phosphorus, atom	75.57	0.00	0.00	0.00	0.00	0.00	0.00	1
PH	Phosphinidene	60.60	2.14	-3.50	-3.50	-3.50	-3.50	-7.27	5
PH2	Phosphino	30.10	7.44	3.49	3.24	3.24	3.24	1.30	5
PH3	Phosphine cation	231.00	-2.27	-19.16	-19.31	-19.31	-19.31	5.25	76
PH3	Phosphine	1.30	-4.66	3.01	2.30	2.30	2.30	7.93	5
PH4	PH4(+)	178.00	-17.40	-11.54	-12.24	-12.24	-12.24	19.74	76
CP	Carbon monophosphide	107.50	11.67	25.17	25.17	25.17	25.17	6.85	76
CPH	Methinophosphide	52.70	4.78	5.64	5.64	5.64	5.64	-12.48	76
CPH	Methinophosphine	35.80	21.68	22.54	22.54	22.54	22.54	4.42	5
CPH5	Methylphosphine	-7.00	-5.55	5.66	0.40	0.34	0.34	0.83	77
C2PH5	Phosphetethene	28.40	-3.49	-3.79	-6.92	-7.01	-7.01	-19.73	76
C2PH7	Dimethylphosphine	-15.00	-3.96	7.04	-2.80	-3.06	-3.06	-6.93	77
C2PH7	Ethylphosphine	-12.00	-4.25	7.74	0.67	0.42	0.42	2.56	77
C3PH9	Trimethylphosphine	-22.50	-0.84	6.61	-7.76	-8.36	-8.36	-16.42	15
C3PH10	Protonated trimethylphosphine	114.00	-15.19	3.59	-10.80	-11.56	-11.56	-16.34	76
C4PH11	Diethylphosphine	-25.00	1.38	12.96	-0.46	-1.11	-1.11	-3.75	77
BC6PH18	Trimethylborane-Trimethylphosphine	-68.30	1.69	32.16	5.40	2.02	2.02	-	3
C18PH15	Triphenylphosphine	78.50	-5.53	-16.97	-10.99	-17.57	-17.59	-13.60	15
PN	Phosphorus nitride	42.80	18.11	13.20	13.20	13.20	13.20	-42.80	76
PNH	HPN	75.30	1.33	0.87	0.87	0.87	0.87	-13.78	76
PNH	PNH	56.60	-0.84	-2.56	-2.56	-2.56	-2.56	-31.39	76
PNH2	PNH2 (singlet)	48.10	7.89	7.01	4.52	4.52	4.52	-45.95	76
PNH2	trans-HPNH	33.70	7.10	6.68	6.71	6.69	6.69	-5.74	76
C5PNH14	(CH3)2P=NEt	-24.60	3.72	15.07	-4.67	-6.53	-6.53	-18.03	76
C5PNH14	(CH3)3P=NEt	-24.60	3.72	15.07	-4.67	-6.53	-6.53	-18.03	76
C5PNH14	Trimethylphosphine-N-ethylimine	-21.10	-1.64	8.05	-11.62	-13.71	-13.71	-21.72	15
C6PN3H18	Hexamethylphosphorous triamide	-32.00	23.76	27.82	0.72	-2.98	-2.99	-14.33	76
C12PN3H30	Tris(diethylamino)phosphine	-54.70	7.28	25.40	-12.95	-21.96	-21.74	-13.87	15
PO	Phosphorus oxide	-5.60	8.85	-0.82	-0.82	-0.82	-0.82	-15.72	76
PHO	HPO	-20.90	9.88	8.00	8.01	8.00	8.00	-3.63	76
C3PH9O	Trimethylphosphine oxide	-102.20	15.03	20.41	6.53	5.65	5.65	-2.12	15
C18PH15O	Triphenyl phosphine oxide	13.10	1.20	-11.51	-4.89	-11.94	-11.99	-19.56	9
PO2	Phosphorus dioxide	-71.00	-8.00	8.19	8.20	8.18	8.18	4.19	76
PHO3	HPO3	-135.00	-43.44	-22.72	-22.60	-22.69	-22.69	-27.53	78
CPH5O3	Methylphosphonic acid	-204.40	0.38	13.73	9.64	9.14	9.14	-10.03	9
C2PH7O3	Ethylphosphonic acid	-210.10	5.30	17.01	11.27	10.43	10.43	-5.60	9
C3PH9O3	Trimethyl phosphite	-168.30	10.90	24.07	11.06	9.92	9.92	-2.89	15
C6PH15O3	Triethyl phosphite	-195.90	-9.17	24.51	9.96	7.40	7.40	5.39	15
C8PH19O3	Di-isopropyl ethylphosphonate	-236.40	13.13	27.48	4.60	0.60	0.59	18.40	9
C9PH21O3	Tri-isopropyl phosphite	-223.30	-8.85	28.74	2.43	-2.71	-2.61	22.78	15
CPH4O4	Methyl phosphate anion	-288.70	5.72	7.88	3.97	3.47	3.47	1.15	9
CPH5O4	Methyl phosphate	-247.30	-1.85	9.73	6.10	5.46	5.45	-13.25	9
C2PH4O4	Ethylene phosphate anion	-274.20	-0.15	-2.58	-5.00	-5.74	-5.74	-2.09	9
C2PH5O4	(C2H4)PO4H	-227.40	-10.56	-4.99	-7.10	-7.96	-7.96	-16.16	9
C2PH5O4	Ethylene phosphate	-233.20	-4.86	-1.05	-3.20	-3.99	-3.99	-10.88	9
C2PH6O4	Dimethyl phosphate anion	-285.50	11.35	12.58	4.38	3.52	3.51	5.52	9
C2PH7O4	Dimethyl hydrogen phosphate	-247.00	7.49	15.73	8.02	7.07	7.07	-3.82	9
C3PH8O4	Methyl ethyl phosphate anion	-292.30	9.82	12.21	2.35	1.16	1.14	6.81	9
C3PH9O4	Trimethyl phosphate	-242.60	11.07	16.28	4.42	3.10	3.09	1.24	9
C6PH15O4	Triethyl phosphate	-273.40	16.04	23.99	6.86	4.19	4.20	14.49	9
C12PH27O4	Tri-n-butyl phosphate	-302.70	15.04	33.88	7.56	3.18	3.21	13.84	9
C18PH15O4	Triphenyl phosphate	-144.40	-19.62	-13.32	-5.34	-13.51	-14.10	0.08	9
C3PN3O4	PO(OCN)3	-161.80	-24.43	-15.24	-13.77	-15.31	-15.31	-43.35	79
C2PH7O5	(C2H4)(PO4H2)-OH	-286.30	-1.55	-14.52	-15.87	-17.36	-17.18	-45.40	9
C3PH8O5	(C2H4)(PO4H)-OMe, anion	-328.60	23.65	2.32	-3.56	-5.29	-5.22	-15.82	9
PF	Phosphorus monofluoride (triplet)	-12.50	-6.70	-10.40	-10.40	-10.40	-10.40	-19.84	76
POF	FPO	-111.70	-0.46	4.03	4.03	4.02	4.02	-2.63	76
PF2	Phosphorus difluoride	-114.40	-9.30	-9.55	-9.55	-9.55	-9.55	-19.33	76
POF2	OPF2	-171.10	-12.01	-2.35	-2.32	-2.36	-2.36	-11.70	76
CPH3OF2	Methylphosphonodifluoride	-233.23	6.03	12.43	7.77	7.48	7.48	0.17	80
PF3	Phosphorus trifluoride	-229.00	-9.29	0.90	0.90	0.88	0.88	-8.45	5
BPH3F3	Phosphorus trifluoride-Borane	-204.10	-10.75	10.49	8.83	8.74	8.74	-	3
BC3PH9F3	Trimethylphosphine-Boron trifluoride	-312.60	2.76	8.91	-3.90	-5.95	-5.95	-	3
POF3	Phosphorus oxyfluoride	-289.50	-3.77	2.60	2.64	2.58	2.58	-7.76	3
PF4	Phosphorus tetrafluoride	-287.90	2.36	16.94	17.04	16.94	16.95	-9.42	76
PF4	Phosphorus tetrafluoride, anion	-325.00	-35.29	-9.45	-9.28	-9.44	-9.44	0.35	76
PF5	Phosphorus pentafluoride	-381.10	10.35	1.34	1.49	1.32	1.32	-20.10	5
PF6	Phosphorus hexafluoride, anion	-522.00	18.03	-4.08	-3.84	-4.14	-4.14	-20.53	73
P2	Phosphorus, dimer	35.40	-33.42	2.74	2.74	2.74	2.74	-26.16	76
P2H4	P2H4	5.00	-9.13	-11.12	-11.49	-11.56	-11.56	-2.18	3
P2H4O7	Pyrophosphoric acid	-440.60	-21.24	-2.13	2.99	-4.11	-0.94	-43.35	9
CP3H6O10	Methyl triphosphate anion	-724.70	10.05	9.30	15.82	2.34	8.23	-9.94	9
CP3H7O10	Methyl triphosphate	-637.30	-21.91	1.47	6.01	-2.97	-0.81	-49.56	9
P4	Phosphorus, tetramer	14.10	9.01	5.65	5.65	5.64	5.64	-10.15	76
P4O6	Phosphorus trioxide	-375.50	-44.38	-3.59	-3.04	-4.21	-4.21	-46.66	81
P4O10	Phosphorus pentoxide	-694.10	43.75	40.14	41.89	39.83	39.83	-1.09	7
S	Sulfur, cation	305.30	-24.70	-18.93	-18.93	-18.93	-18.93	-21.66	7
S	Sulfur, atom	66.40	0.00	0.00	0.00	0.00	0.00	-0.02	1
S	Sulfur, anion	16.77	-11.58	-11.91	-11.91	-11.91	-11.91	-0.62	5
HS	Hydrogen sulfide (HS)	33.30	-0.97	-0.94	-0.94	-0.94	-0.94	2.96	5
HS	Hydrogen sulfide, anion	-17.10	-12.98	-10.77	-10.77	-10.77	-10.77	-1.43	5
H2S	Hydrogen sulfide (H2S)	-4.90	1.39	3.90	3.21	3.21	3.21	6.99	5
BS	Boron sulfide	58.10	17.70	7.80	7.80	7.80	7.80	-	82
CS	Carbon sulfide	67.00	15.54	22.96	22.96	22.96	22.96	25.33	5
CH2S	Thioformaldehyde	24.30	9.61	14.80	13.29	13.29	13.29	3.01	83
CH3S	Methanethio radical	34.20	-8.11	-2.38	-7.43	-7.44	-7.44	-11.45	76
CH4S	Thiomethanol	-5.40	0.21	7.06	2.04	2.01	2.01	-0.53	15
C2H3S	C2H3S	53.00	-8.70	-7.14	-8.52	-8.61	-8.61	-10.91	76
C2H4S	Thiirane	19.70	3.94	8.44	5.36	5.32	5.32	1.39	15
C2H6S	Dimethyl thioether	-8.90	1.54	13.44	3.68	3.48	3.48	-6.36	15
C2H6S	Thioethanol	-11.00	0.26	7.58	0.78	0.60	0.60	1.52	15
BC2H9S	(CH3)2S-BH3	-10.60	-10.58	5.55	-6.24	-6.87	-6.87	-	3
C3H6S	Thietane	4.40	1.41	5.28	0.35	0.14	0.14	-3.28	7
C3H8S	1-Propanthiol	-16.20	0.42	9.30	0.93	0.52	0.52	1.73	15
C3H8S	Isopropanthiol	-18.10	0.03	8.84	-1.26	-1.71	-1.71	2.63	5
C3H8S	Methylethylthioether	-14.20	1.35	13.88	2.34	1.97	1.97	-4.49	84
C4H4S	Thiophene	27.60	2.04	2.49	3.00	2.62	2.62	2.02	15
C4H6S	2,3-Dihydrothiophene	21.80	-9.33	-7.41	-10.26	-10.76	-10.76	-12.10	85
C4H6S	2,5-Dihydrothiophene	20.90	-7.62	-7.09	-9.65	-10.12	-10.12	-12.31	85
C4H8S	cis Dimethylthiirane	2.70	4.91	13.62	3.86	3.20	3.19	5.06	84
C4H8S	Tetrahydrothiophene	-8.10	-2.16	2.19	-4.15	-4.75	-4.75	-7.99	15
C4H8S	trans dimethylthiirane	0.90	5.69	14.44	4.69	4.10	4.10	6.09	84
C4H10S	Butanethiol	-21.10	0.29	10.79	0.87	0.21	0.21	1.64	5
C4H10S	Diethyl thioether	-19.89	0.11	14.02	0.65	-0.14	-0.14	-3.12	15
C4H10S	Methylpropylthioether	-19.50	1.65	15.69	2.62	2.00	2.00	-4.18	84
BC4H13S	(CH3CH2)2S-BH3	-30.50	-2.35	16.86	1.82	0.29	0.29	-	3
C5H10S	Cyclopentanthiol	-11.40	-4.93	-1.34	-7.48	-8.61	-8.68	-4.67	86
C5H10S	Thiacyclohexane	-15.12	-0.79	5.10	-2.71	-3.73	-3.73	-6.06	15
C6H6S	Thiophenol	26.90	-3.80	-3.78	-2.84	-3.96	-3.96	1.33	15
C6H12S	Cyclohexanethiol	-22.96	-0.68	4.05	-3.39	-4.86	-4.86	-1.60	23
C6H14S	2,3-Dimethyl-2-butanethiol	-35.34	2.09	18.37	-1.45	-3.35	-3.35	4.63	7
C6H14S	2-Methyl-2-pentanethiol	-35.37	0.72	15.54	-2.45	-4.10	-4.10	4.30	7
C6H14S	Butyl ethyl sulfide	-30.30	1.92	18.14	1.78	0.71	0.71	-1.80	7
C6H14S	Methyl pentyl sulfide	-29.10	1.16	18.42	2.25	1.13	1.13	-4.57	7
C7H8S	Methyl phenyl sulfide	23.25	-2.10	3.36	-0.39	-1.82	-1.82	-3.51	7
C7H8S	Toluenethiol	23.60	-3.33	-2.46	-2.71	-4.32	-4.32	-0.97	15
C7H14S	3(tert-Butyl)-1-propene	-11.10	-0.13	13.50	-3.72	-5.60	-5.61	0.79	7
C7H16S	1-Heptanethiol	-35.73	-0.30	15.08	0.51	-0.89	-0.89	1.29	7
C8H10S	Benzyl methyl sulfide	19.00	-0.98	5.00	0.06	-1.80	-1.80	-5.71	7
C8H10S	Ethyl phenyl sulfide	18.40	-2.68	3.21	-2.28	-3.94	-3.94	-1.76	7
C8H18S	Di-tert-butyl sulfide	-45.05	-1.15	21.27	-8.11	-11.02	-11.02	2.28	7
C8H18S	Diisobutyl sulfide	-42.90	3.81	25.22	2.77	0.74	0.74	-0.56	7
C12H10S	Diphenyl sulfide	55.30	-1.10	-7.39	-1.28	-4.32	-4.32	-1.32	76
CNHS	Hydrogen isothiocyanate	30.00	1.99	6.09	6.17	6.10	6.10	1.24	5
C2NH3S	Methyl isothiocyanate	27.10	3.98	11.94	7.64	7.40	7.40	6.56	41
C2NH3S	Methyl thiocyanate	38.33	-9.45	1.15	-3.63	-3.88	-3.88	-10.58	41
C2NH5S	Ethanethioamide	2.30	3.84	6.99	0.14	-0.20	-0.20	-2.74	7
C4NH5S	4-Methylthiazole	26.71	2.76	7.17	2.89	2.20	2.20	2.02	7
C7NH5S	Benzothiazole	48.80	2.76	1.71	3.16	1.54	1.54	2.03	7
C7NH8S	Benzenecarbothioamide	35.33	-0.91	-2.09	-2.67	-4.62	-4.65	-1.08	7
C9NH11S	N,N-(Dimethyl)thiobenzamide	32.53	6.42	10.36	3.75	0.52	0.51	7.15	7
C12NH9S	Phenothiazine	66.49	-13.39	-18.40	-15.51	-19.16	-19.16	-15.71	7
CN2H4S	Thiourea	5.50	3.00	4.00	0.01	-0.28	-0.28	-9.49	87
C5N2H12S	Tetramethylthiourea	5.47	9.08	22.68	5.17	3.26	3.26	9.51	7
C10N5H19S	4,6-Bis(isopropylamino)-2-methylmercapto)-s-tri	1.60	3.63	32.11	10.56	5.95	5.94	-0.53	7
SO	Sulfur monoxide (triplet)	1.20	-0.87	-6.34	-6.34	-6.34	-6.34	-7.03	5
HSO	HOS	5.00	-11.72	-16.48	-16.48	-16.48	-16.48	-19.24	76
CSO	Carbon oxysulfide	-33.85	9.23	8.18	8.18	8.17	8.17	8.65	15
C2H2SO	Ethyne sulfenic acid	24.40	-0.57	-0.26	-0.02	-0.23	-0.23	-15.01	7
C2H4SO	Thiolacetic acid	-43.50	-2.64	-0.05	-4.71	-4.95	-4.95	5.48	39
C2H6SO	Dimethyl sulfoxide	-36.09	-1.49	13.21	3.34	3.02	3.02	-5.24	15
C4H8SO	S-Ethylthioacetate	-54.50	0.13	8.37	-2.83	-3.45	-3.45	3.52	76
C4H10SO	Diethyl sulfoxide	-49.10	1.95	19.15	6.11	5.00	5.00	3.12	15
C6H6SO	Benzenesulfenic acid	-8.10	-0.67	-3.21	-1.93	-3.21	-3.21	-4.07	7
C6H14SO	Dipropyl sulfoxide	-60.90	5.00	25.03	8.65	7.02	7.02	6.25	7
C12H8SO	Phenoxathiin	30.07	-11.94	-14.20	-11.26	-14.66	-14.66	-7.41	7
C12H10SO	Diphenyl sulfoxide	25.60	-2.04	1.07	4.48	0.71	0.69	0.45	7
C13H8SO	Thioxanthone	22.50	-4.06	-6.74	-3.48	-7.31	-7.31	-2.68	7
C8N2H20SO	Bis-diethylamine sulfoxide	-66.20	6.01	35.51	11.40	6.11	6.06	3.08	88
SO2	Sulfur dioxide	-71.00	5.80	8.09	8.09	8.08	8.08	26.17	5
H2SO2	S(OH)2	-67.00	6.79	4.95	5.05	4.96	4.96	-8.24	76
C2H6SO2	Dimethyl sulfone	-89.10	-2.65	4.91	-5.06	-5.53	-5.53	-6.50	7
C3H8SO2	Methylethyl sulfone	-97.60	2.36	11.56	0.41	-0.39	-0.39	1.23	15
C4H6SO2	2,5-Dihydrothiophene sulfone	-61.10	-7.13	-9.07	-11.22	-12.27	-12.27	-3.82	7
C4H6SO2	Divinyl sulfone	-36.00	-7.18	-4.57	-6.21	-7.30	-7.30	-13.60	15
C4H10SO2	Diethyl sulfone	-102.50	3.78	14.64	2.33	1.19	1.19	5.38	15
C4H10SO2	Methyl-i-propyl sulfone	-103.60	3.04	15.33	1.25	-0.06	-0.06	3.95	7
C5H12SO2	Methyl n-butyl sulfone	-109.87	4.48	16.78	2.59	1.23	1.23	3.62	7
C5H12SO2	Methyl-t-butyl sulfone	-113.10	6.41	22.91	4.22	2.30	2.30	8.29	7
C6H14SO2	Di-n-propyl sulfone	-111.92	3.33	16.80	1.47	-0.26	-0.26	5.03	7
C6H14SO2	Ethyl-t-butyl sulfone	-117.44	7.02	25.24	5.36	3.04	3.04	12.07	7
C7H16SO2	Diethoxy ethylthiomethane	-104.40	1.90	11.27	-5.72	-8.58	-8.60	5.65	7
C8H10SO2	Benzyl methyl sulfone	-65.00	1.32	3.75	-0.58	-3.21	-3.21	1.31	7
C8H10SO2	p-Tolyl methyl sulfone	-65.27	-4.30	1.94	-6.01	-8.64	-8.64	-8.79	7
C8H18SO2	Di-i-butyl sulfone	-128.00	10.54	31.29	9.33	6.04	6.03	19.14	7
C8H18SO2	Di-n-butyl sulfone	-122.20	3.14	20.19	1.82	-0.46	-0.46	5.32	7
C8H18SO2	Di-tert-butyl sulfone	-130.60	10.66	37.24	8.58	4.70	4.69	21.18	7
C8H18SO2	Diisobutyl sulfone	-128.02	8.08	25.26	3.91	0.95	0.95	10.08	7
C10H12SO2	(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene	-49.90	-6.50	-0.36	-7.48	-10.79	-10.80	-11.35	7
C10H12SO2	1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene	-47.00	-8.22	0.80	-7.24	-11.00	-11.00	-10.11	7
C11H14SO2	2-Butenyl p-tolyl sulfone	-57.50	-3.26	4.25	-4.21	-7.88	-7.88	-2.37	7
C11H14SO2	2-Methyl-2-propenyl p-tolyl sulfone	-57.70	-3.42	3.86	-5.72	-9.74	-9.73	-2.34	7
C11H14SO2	3-Butenyl p-tolyl sulfone	-54.00	-1.51	3.57	-2.83	-6.39	-6.39	-1.64	7
C12H10SO2	Diphenyl sulfone	-28.38	2.01	-1.04	2.97	-1.32	-1.32	-2.76	7
C3NH7SO2	Cysteine	-86.10	-3.06	-1.87	-4.98	-6.21	-6.17	-6.41	9
C5NH11SO2	Methionine	-98.83	0.86	8.97	-0.18	-1.85	-1.85	-10.27	7
SO3	Sulfur trioxide	-94.60	-6.85	0.97	0.98	0.96	0.96	0.69	5
HSO3	HOSO2(-)	-166.00	6.51	7.89	8.03	7.99	7.99	14.59	7
H2SO3	H2SO3	-127.00	-6.00	0.01	0.30	0.21	0.21	-4.53	76
C2H6SO3	Dimethyl sulfite	-115.50	-4.22	-0.86	-8.87	-9.70	-9.71	-1.74	7
C3H8SO3	(CH3O)(C2H5O)SO	-125.20	-2.97	2.42	-7.39	-8.66	-8.71	1.16	76
C4H10SO3	Diethyl sulfite	-131.90	-4.44	3.47	-7.98	-9.69	-9.70	1.51	7
C6H14SO3	Dipropyl sulfite	-140.50	-6.63	5.27	-9.22	-11.58	-11.58	0.07	7
C8H18SO3	Di-n-butyl sulfite	-149.40	-6.01	10.20	-8.21	-10.83	-10.84	0.04	7
LiC10NH18SO3	Li(I)O3N (FOBHEJ)	-163.20	3.68	11.15	1.28	-3.99	-4.01	-	9
H2SO4	Sulfuric acid	-175.70	-2.17	7.32	7.68	7.49	7.49	-8.84	5
LiSO4	Lithium sulfate anion	-247.30	7.48	9.39	9.65	9.59	9.59	-	7
Li2SO4	Lithium sulfate	-248.80	-0.37	10.18	10.60	10.54	10.54	-	5
C2H6SO4	Dimethyl sulfate	-164.20	0.95	6.67	-1.09	-1.98	-1.99	-3.19	7
C3H9SO4	(CH3O)3SO	-164.10	14.79	14.00	1.86	0.45	0.45	3.28	76
C4H10SO4	Diethyl sulfate	-180.70	1.22	10.61	-0.67	-2.41	-2.41	0.25	7
C6H14SO4	Dipropyl sulfate	-189.30	0.06	12.24	-1.61	-4.51	-4.52	-1.22	7
C8H18SO4	Di-n-butyl sulfate	-198.10	-2.72	15.32	-2.41	-6.67	-6.65	-2.75	7
LiC9NH16SO4	Li(I)O4N (BARVOF)	-178.70	-6.51	1.49	-6.54	-11.01	-11.04	-	9
LiC13NH24SO4	Li(I)O4N (BARVIZ)	-214.70	-0.64	6.58	-5.98	-13.72	-13.74	-	9
LiH5SO6	LiHSO4.2H2O (corrected for PW91D error in H2SO4	-335.70	-16.96	-1.36	-2.90	-12.26	-5.92	-	9
SF	Sulfur fluoride	-4.10	1.67	-2.57	-2.57	-2.57	-2.57	-5.13	5
SO2F	SO2F	-87.20	-20.15	-17.42	-17.40	-17.43	-17.43	-12.74	76
HSO3F	Fluorosulfonic acid (HOSO2F)	-180.00	-1.18	5.85	6.03	5.92	5.92	-0.47	76
SF2	Sulfur difluoride	-70.90	2.02	-3.15	-3.15	-3.16	-3.16	-9.25	5
SOF2	Thionyl fluoride	-130.00	2.25	2.94	2.95	2.93	2.93	4.98	5
SO2F2	Sulfuryl fluoride	-181.30	-0.44	3.77	3.79	3.75	3.75	5.52	5
SF3	Sulfur trifluoride	-120.20	4.88	-10.26	-10.19	-10.26	-10.26	9.67	76
SOF3	SOF3	-137.20	-28.06	-31.63	-31.57	-31.64	-31.64	-34.67	76
C4H5SOF3	S-Ethyl trifluorothioacetic acid	-194.90	-0.94	0.90	-5.12	-6.01	-6.01	-0.80	7
SF4	Sulfur tetrafluoride	-182.40	2.78	-7.45	-7.37	-7.47	-7.47	15.96	5
SOF4	Sulfur oxide tetrafluoride	-207.00	-20.83	-25.70	-25.57	-25.73	-25.73	-18.40	87
SF5	Sulfur pentafluoride	-217.10	8.99	-6.41	-6.20	-6.42	-6.42	-9.64	5
SF5	Sulfur pentafluoride, anion	-291.00	7.08	-9.00	-8.86	-9.06	-9.06	11.23	73
HSOF5	SF5OH	-289.90	-3.85	-13.83	-13.36	-13.73	-13.73	-9.35	76
SF6	Sulfur hexafluoride	-291.40	0.02	-10.86	-10.63	-10.91	-10.91	-3.70	5
NaSO4	Sodium sulfate, anion	-230.80	-2.53	-2.32	-2.01	-2.07	-2.07	-	7
Na2SO4	Sodium sulfate	-247.00	7.36	-0.62	-0.10	-0.15	-0.15	-	5
MgS	Magnesium sulfide	42.40	-11.97	-12.30	-12.30	-12.30	-12.30	-	9
MgH2S	Magnesium hydride hydrosulfide	5.00	-14.02	8.69	8.79	8.73	8.73	-	64
MgH2SO	Magnesium hydrosulfide hydroxide	-76.20	-8.40	-2.49	-2.34	-2.50	-2.50	-	64
AlS	Aluminum sulfide	57.10	6.74	-9.07	-9.07	-9.07	-9.07	-	82
SiC9H21SO3	SiC3S(-) (ITIBOC)	-317.90	22.11	36.42	11.79	7.37	7.24	-	9
PS	Phosphorus monosulfide	42.20	12.11	-39.54	-39.54	-39.55	-39.55	-13.73	76
S2	Sulfur dimer	30.80	1.25	6.29	6.29	6.28	6.28	2.44	5
HS2	HS2	22.10	-1.59	-8.53	-8.52	-8.53	-8.53	4.94	76
H2S2	Hydrogen disulfide	3.71	-1.52	-2.05	-2.01	-2.04	-2.04	3.35	41
BS2	BS2	28.90	2.80	4.92	4.92	4.84	4.84	-	3
B2S2	S-B-B-S	36.10	3.28	5.56	5.70	5.49	5.49	-	3
CS2	Carbon disulfide	28.00	11.55	20.09	20.09	20.05	20.05	2.96	5
CH4S2	CH3SSH	-0.90	-1.42	3.63	-1.15	-1.36	-1.36	-1.43	83
C2H6S2	(CH3)2S=S	4.00	-1.18	8.44	-1.30	-1.72	-1.72	0.66	76
C2H6S2	1,2-Ethanedithiol	-2.30	-0.28	1.40	-1.49	-1.88	-1.88	1.39	76
C2H6S2	2,3-Dithiabutane	-5.60	-0.99	9.59	0.10	-0.37	-0.37	-5.80	15
C2H6S2	CH3SCH2SH	0.10	-0.83	8.70	2.58	2.13	2.13	-6.74	83
C2H6S2	Ethanedithiol-1,2	-2.20	-0.38	1.31	-1.58	-1.98	-1.98	1.30	5
C3H8S2	Propane-1,3-dithiol	-7.00	-0.54	2.73	-1.61	-2.25	-2.25	1.32	86
C4H10S2	(C2H5S)2	-17.80	0.04	11.54	-1.42	-2.30	-2.30	-0.78	89
C4H10S2	1,4-Butanedithiol	-12.00	-0.99	3.77	-2.12	-3.00	-3.00	0.89	76
C6H14S2	3,6-Dithiaoctane	-19.83	1.75	14.68	-1.10	-2.31	-2.31	-6.71	7
C6H14S2	Dipropyl disulfide	-28.04	0.34	14.96	-1.04	-2.46	-2.46	-0.39	7
C6H14S2	Ethyl tert-butyl disulfide	-32.80	-0.08	15.90	-4.68	-6.71	-6.71	2.26	7
C7H16S2	Isopropyl tert-butyl disulfide	-39.90	-0.26	17.41	-6.21	-8.80	-8.80	4.03	7
C8H18S2	Di-tert-butyl disulfide	-47.80	0.32	20.91	-7.22	-10.47	-10.47	5.82	7
C8H18S2	Dibutyldisulfide	-37.85	0.03	17.86	-1.23	-3.16	-3.16	-0.60	7
C12H10S2	Diphenyl disulfide	58.20	-8.42	-11.97	-7.85	-11.95	-12.42	0.34	76
C7NH15S2	Diisopropyldithiocarbamic acid	-4.28	5.08	19.50	-0.95	-4.67	-4.68	9.17	7
C7NH15S2	Dipropyldithiocarbamic acid	-3.63	-2.45	9.91	-4.96	-7.80	-7.80	3.39	7
C2N2S2	S2(CN)2	82.30	-11.07	-4.02	-3.59	-4.13	-4.13	-2.11	15
C2N2S2	Thiocyanogen	82.30	-4.91	5.39	5.82	5.28	5.28	-9.71	7
C8N2H20S2	Bis-diethylamino disulfide	-16.80	-5.44	15.27	-8.87	-14.38	-14.40	-0.97	88
C3H4S2O	1,3-Dithiolan-2-one	-30.10	0.23	-1.52	-4.33	-4.85	-4.85	0.68	76
LiC21NH26S2O2	Li(I)O2S2 (YUBVUM)	-78.70	-0.89	-12.82	-15.29	-25.74	-25.84	-	9
C6N2H12S2O3	CYS-CYS	-122.30	-10.26	-10.94	-13.63	-17.10	-17.00	-11.34	9
C12H10S2O4	Diphenyl disulfone	-115.04	35.62	38.11	43.55	37.95	37.94	110.55	7
S2F2	FSSF	-68.40	-2.21	-10.74	-10.69	-10.78	-10.78	5.87	87
S2F2	SSF2	-95.94	27.06	20.38	20.39	20.35	20.35	42.69	5
MgH2S2	Magnesium di-hydrosulfide	-26.50	-16.64	1.31	1.52	1.28	1.28	-	64
MgH12S2O4	Mg(II)(H2O)4(H2S)2	69.00	-25.77	3.35	-9.55	-12.28	-12.23	-	9
MgC10N2H12S2O4	Mg(II)S2O4 (KIWSEO)	-156.90	10.64	10.09	10.41	4.77	4.76	-	9
MgC20N2H22S2O2	Mg(II)S2N2O2 (EHUFUI)	-447.30	13.47	16.73	15.21	4.82	4.87	-	9
SiC8H10S2	SiC2S2 (GUMZUJ)	-20.80	-5.42	4.90	-1.95	-4.71	-4.72	-	9
SiC17NH17S2O4	SiO2S2N (EBUPIA)	-175.60	-14.03	-26.98	-25.08	-35.68	-35.32	-	9
Si2C4H12S2	Si2C4S2 (CADLOI)	-111.80	12.24	23.18	6.66	4.48	4.48	-	9
S3	Sulfur, trimer (open chain)	33.90	-1.85	-3.63	-3.61	-3.81	-3.81	42.65	76
HS3	HS3	25.30	-1.32	-11.87	-11.82	-11.97	-11.97	5.34	76
HS3	Hydrogen trisulfide	7.30	15.25	6.57	6.66	6.48	6.48	24.15	76
C2H6S3	2,3,4-Trithiapentane	-3.00	-3.50	6.97	-2.26	-3.08	-3.08	-6.75	76
C3H2S3	1,3-Dithiol-2-thione	60.50	-10.18	-2.59	-2.09	-2.65	-2.64	-14.74	76
C3H4S3	1,3-Dithiolan-2-thione	22.70	9.24	17.92	15.20	14.55	14.55	0.86	5
BC3H9S3	Trimethylthioborane	-36.90	-6.96	6.89	-7.03	-8.22	-8.22	-	15
BC6H15S3	Triethylthioborane	-66.70	5.66	20.71	1.69	-0.36	-0.36	-	15
C7H4S3	1,3-Benzodithiole-2-thione	57.84	1.24	7.60	9.30	7.35	7.34	0.00	7
C7H4S3	3H-1,2-Benzodithiole-3-thione	60.00	0.90	-2.74	-0.91	-3.05	-3.05	0.43	7
C7H8S3	4,5-Tetramethylene-1,3-dithiol-2-thione	29.54	0.45	10.64	5.81	3.70	3.70	-1.64	7
BC9H21S3	Tri-n-propylthioborane	-79.50	3.17	23.06	-0.46	-3.41	-3.41	-	15
BC18H15S3	Triphenylthioborane	46.30	-9.07	-13.32	-4.32	-15.45	-15.54	-	15
S4	Sulfur tetramer	32.70	16.56	10.23	10.23	10.16	10.16	11.39	3
S4	Sulfur, tetramer (open chain)	34.80	14.28	12.36	12.47	11.99	11.99	35.62	76
H2S4	Hydrogen tetrasulfide	10.57	4.49	7.75	8.01	7.41	7.41	33.57	41
SiC4H8S4	SiS4 (DANCUQ)	-58.90	4.42	17.15	11.89	10.02	10.02	-	9
S5	Sulfur, pentamer	26.10	6.85	2.56	2.57	2.24	2.24	3.96	76
H2S5	Hydrogen pentasulfide	13.84	-8.57	-8.93	-8.31	-9.20	-9.20	0.77	41
S6	Sulfur, hexamer	24.40	0.41	-2.77	-2.56	-3.82	-3.82	1.82	76
Si4C4H12S6	SiS3C (MSISUL10)	-227.00	-2.39	11.76	-2.80	-7.16	-7.17	-	9
S8	S8	24.00	-11.03	-12.46	-10.78	-13.20	-13.20	-1.54	5
Cl	Chlorine, cation 3P(u)	268.00	-0.20	-2.10	-2.10	-2.10	-2.10	394.08	7
Cl	Chlorine, cation	328.78	-32.13	-39.53	-39.53	-39.53	-39.53	-36.94	7
Cl	Chlorine, atom	28.99	-0.20	-0.03	-0.03	-0.03	-0.03	0.00	1
Cl	Chloride, anion	-55.90	-3.96	-4.33	-4.33	-4.33	-4.33	11.44	5
HCl	Hydrogen chloride	-22.10	1.61	-9.90	-9.90	-9.90	-9.90	-1.82	5
LiCl	Lithium chloride	-46.78	1.83	-7.08	-7.08	-7.08	-7.08	-	5
BeCl	Beryllium chloride	14.51	-2.35	-11.85	-11.85	-11.85	-11.85	-	5
BCl	Boron chloride	35.70	17.57	-5.11	-5.11	-5.11	-5.11	-	8
BH2Cl	BH2Cl	-20.50	5.11	7.85	7.44	7.43	7.43	-	9
CCl	Chloromethylidyne	111.30	-10.98	-9.92	-9.92	-9.92	-9.92	-7.13	76
CHCl	Chloromethylene	80.00	-5.54	-4.06	-4.06	-4.06	-4.06	-2.72	5
CH3Cl	Methyl chloride	-20.00	3.46	9.72	4.94	4.93	4.93	1.16	5
CH4Cl	CH3ClH(+)	189.00	2.63	-7.33	-11.96	-11.99	-11.99	-8.27	76
C2HCl	Chloroacetylene	51.10	5.85	2.26	2.32	2.25	2.25	-8.34	5
C2H3Cl	Chloroethylene	8.60	-3.33	-1.37	-2.76	-2.86	-2.86	-2.63	5
C2H5Cl	Chloroethane	-26.80	1.27	9.62	2.94	2.80	2.80	0.40	3
C3H5Cl	2-Chloropropene	-5.00	-2.57	3.85	-2.34	-2.68	-2.68	0.75	76
C3H7Cl	1-Chloropropane	-31.60	0.94	10.97	2.64	2.27	2.27	-0.01	76
C3H7Cl	2-Chloropropane	-34.60	-0.64	10.55	0.54	0.14	0.14	-0.55	76
C4H9Cl	1-Chloro-2-methylpropane	-38.10	1.09	14.50	3.07	2.28	2.28	-0.25	76
C4H9Cl	2-Chloro-2-methylpropane	-43.00	-2.25	12.62	-2.03	-2.81	-2.81	-2.07	7
C5H11Cl	1-Chloropentane	-41.80	1.11	14.37	2.93	2.07	2.07	0.21	76
BeC5H5Cl	Be(II)(Cp)Cl (JEFKIO)	-29.90	-1.38	-1.13	0.32	-1.04	-1.04	-	9
C6H5Cl	Chlorobenzene	13.01	0.06	-0.30	0.66	-0.40	-0.40	1.13	7
C7H7Cl	Benzyl chloride	4.50	2.13	5.21	4.96	3.35	3.35	1.26	76
C8H9Cl	1-Chloro-4-ethylbenzene	-0.90	0.59	6.94	1.45	-0.39	-0.39	2.05	76
C10H7Cl	1-Chloronaphthalene	27.50	2.38	0.79	2.89	0.23	0.23	1.74	7
C10H7Cl	2-Chloronaphthalene	32.80	-2.66	-5.13	-3.06	-5.62	-5.62	-3.77	7
CNCl	Cyanogen chloride	31.60	1.35	0.45	0.45	1.47	0.43	-2.26	5
C7NH8Cl	3-Chloro-4-methylaniline	4.00	-2.88	3.50	-2.45	-4.39	-4.39	-6.28	7
LiC21N3H27Cl	Li(I)N3Cl (GAJYAR)	-50.60	-11.87	19.01	-4.02	-11.78	-11.89	-	9
ClO	Chlorine oxide	24.19	0.49	4.15	4.15	131.87	4.15	-8.63	7
HClO	Hypochlorous acid	-17.80	-5.28	-0.01	-0.01	4897.64	-0.01	-3.13	5
LiClO	Lithium hypochlorite	-3.40	-29.10	-29.97	-29.97	6894.02	-29.97	-	7
LiH2ClO	LiCl.H2O	-114.80	2.83	1.42	-2.60	-2.70	-2.70	-	9
BClO	BOCl	-75.00	-17.66	-15.97	-15.97	-14.72	-15.99	-	8
CClO	Carbonyl chloride (COCl)	-15.00	-1.80	-6.99	-6.99	-2.93	-7.00	-14.38	76
C2H3ClO	Acetyl chloride	-58.00	-0.45	4.57	-0.14	8.16	-0.33	1.14	76
C6H5ClO	3-Chlorophenol	-36.60	4.67	3.59	4.85	3.54	3.54	4.84	76
C6H5ClO	4-Chlorophenol	-34.80	3.42	2.79	4.05	2.75	2.75	3.14	76
C7H5ClO	2-Chlorobenzaldehyde	-15.10	-0.42	1.04	2.48	0.86	0.86	-2.20	76
C7H5ClO	Benzoyl chloride	-26.10	3.24	3.29	4.62	11.53	3.10	1.42	15
NClO	Nitrosyl chloride	12.36	5.30	8.39	8.39	19475.04	8.38	-15.38	5
ClO2	Chlorine dioxide	25.00	16.69	14.27	14.27	32448.10	14.26	19.15	5
C2H3ClO2	Chloroacetic acid	-104.00	1.58	4.12	2.98	3.38	2.65	0.97	76
BC2H6ClO2	Dimethoxychloroborane	-178.20	5.17	10.97	2.65	14.70	1.80	-	3
C7H5ClO2	2-Chlorobenzoic acid	-77.70	4.47	3.74	5.38	5.44	3.53	5.35	76
C7H5ClO2	3-Chlorobenzoic acid	-81.70	7.29	6.47	8.22	6.44	6.44	5.81	76
C7H5ClO2	4-Chlorobenzoic acid	-81.50	6.36	5.28	7.03	5.26	5.26	5.18	76
NClO2	Nitryl chloride	2.90	3.79	-0.27	-0.27	12875.25	-0.29	-8.36	5
ClO3	O3Cl	43.10	15.74	-3.77	-3.77	79193.89	-3.79	41.45	76
B3H2ClO3	B3O3H2Cl	-313.80	-9.90	-15.05	-14.44	-7.56	-15.36	-	8
ClO4	O4Cl(-)	-81.00	-1.73	8.16	8.17	84745.65	8.14	83.47	76
HClO4	HOClO3	1.20	6.80	14.91	15.14	83029.60	15.04	15.64	76
LiC8H20ClO4	Li(I)O4Cl (CEJQIR)	-264.70	8.83	19.37	1.22	-3.75	-4.19	-	9
LiH10ClO5	Li(+)(H2O)5.Cl	-366.80	-26.00	-4.23	-15.62	-17.86	-22.01	-	9
LiC8H20ClO8	Li(I)O6 (FIVTEK) (corrected for ClO4(-) error i	-278.30	10.90	37.49	21.05	84733.25	14.55	-	9
ClF	Chlorine fluoride	-12.10	-8.03	-4.64	-4.64	-4.64	-4.64	-2.09	5
HClF	Hydrogen chloride fluoride, anion	-142.00	7.79	0.79	0.79	0.77	0.77	10.32	73
Li2ClF	Lithium chloride fluoride	-180.00	-0.52	-4.50	-4.49	-4.52	-4.52	-	7
CH2ClF	Fluorochloromethane	-62.60	4.60	3.05	1.80	1.78	1.78	1.71	5
ClOF	OFCl	12.90	-4.35	3.66	3.67	14293.31	3.66	7.79	76
CClOF	Carbonyl fluoride chloride	-102.00	8.51	6.81	6.82	13.53	6.79	10.05	5
ClO2F	O2FCl	-8.00	34.64	17.00	17.05	54552.02	17.00	22.42	76
ClO2F	FClO2(-)	-60.90	-9.46	-18.02	-17.87	34206.28	-18.00	1.65	76
ClO3F	Perchloryl fluoride	-5.12	28.67	30.38	30.39	76617.64	30.35	30.89	5
ClF2	ClF2	-25.00	13.93	15.99	16.07	15.99	15.99	19.59	76
BClF2	Chlorodifluorborane	-211.60	-1.59	-1.70	-1.69	-1.73	-1.73	-	7
CHClF2	Difluorochloromethane	-115.60	4.36	0.74	0.75	0.73	0.73	2.51	15
NClF2	NClF2	4.40	-2.69	-4.98	-4.98	29203.87	-5.00	-13.58	76
ClF3	Chlorine trifluoride	-38.00	6.85	7.03	7.09	7.01	7.01	1.12	5
CClF3	Trifluorochloromethane	-169.20	0.56	-2.46	-2.45	-2.49	-2.49	0.30	5
C2ClF3	Chlorotrifluoroethene	-132.70	4.97	2.10	2.29	2.01	2.01	6.21	76
ClF5	Chlorine pentafluoride	-54.00	-5.39	-13.24	-13.09	-13.30	-13.30	6.15	5
C2ClF5	Chloropentafluoroethane	-266.30	-1.90	-4.18	-3.74	-4.30	-4.30	0.57	7
C6ClF5	Chloropentafluorobenzene	-193.50	-8.28	-11.38	-10.04	-11.76	-11.76	-1.80	7
C9H4ClOF15	1,1,2-Trifluoro-2-chloroethyl dodecafluorohepty	-810.68	4.50	-0.12	4.24	-0.98	-1.16	14.81	7
C9H4ClOF15	1,1,2-Trifluoro-2-chloroethyl perfluoroheptylet	-810.70	6.56	-0.50	3.93	-1.09	-1.60	15.15	7
NaCl	Sodium chloride, cation	165.20	15.43	-13.39	-13.39	-13.39	-13.39	-	3
NaCl	Sodium chloride	-43.36	7.38	-6.04	-6.04	-6.04	-6.04	-	7
Na2Cl	Disodium chloride, cation	60.20	14.36	-10.98	-10.87	-10.87	-10.87	-	63
MgCl	Magnesium chloride	-10.30	38.08	-3.99	-3.99	-3.99	-3.99	-	5
MgHCl	Magnesium hydride chloride	-29.90	-7.13	3.27	3.33	3.27	3.27	-	64
MgClF	Magnesium chloride fluoride	-138.10	24.54	22.21	22.28	22.19	22.19	-	64
AlCl	Aluminum chloride, cation	206.00	14.77	-11.16	-11.16	-11.16	-11.16	-	5
AlCl	Aluminum chloride	-12.30	3.51	-13.02	-13.02	-13.02	-13.02	-	5
AlClO	Aluminum chloride oxide	-83.20	6.76	6.27	6.39	6.26	6.24	-	5
AlClF	Aluminum chloride fluoride, cation	66.00	13.15	-1.72	-1.62	-1.76	-1.76	-	5
AlClF	AlClF	-117.00	12.15	11.78	11.82	11.74	11.74	-	5
AlClF2	Aluminum chloride difluoride	-238.80	-7.59	-3.93	-3.80	-4.00	-4.00	-	5
SiCl	Silicon chloride	45.30	1.28	-1.50	-1.50	-1.50	-1.50	-	3
SiH3Cl	Chlorosilane	-32.40	3.22	1.29	1.16	1.11	1.11	-	74
SiC2H7Cl	Chlorodimethylsilane	-69.90	5.53	12.31	3.38	2.69	2.69	-	70
SiC3H9Cl	Chlorotrimethylsilane	-84.60	5.99	18.64	5.65	4.46	4.45	-	15
SiC3H9Cl	SiC3Cl (GUHHAS)	-88.20	9.60	22.25	9.25	8.06	8.05	-	9
SiClF4	SiF4Cl, anion	-465.30	-3.75	-6.25	-6.02	-6.31	-6.31	-	73
PCl	Phosphorus chloride	25.60	22.26	5.16	5.16	5.16	5.16	-12.87	76
PClO	Phosphorus monoxide monochloride	-64.70	8.07	6.12	6.13	7.42	6.10	-5.19	76
SCl	SCl	41.80	-12.80	-14.09	-14.09	-14.09	-14.09	-25.23	76
CH3SCl	CH3SCl	-10.10	2.65	8.66	3.84	3.71	3.71	-10.72	9
C6H5SCl	C6H5SCl	25.30	-3.91	-4.25	-2.81	-4.47	-4.47	-11.95	76
SClO	SOCl	-17.40	-7.67	-11.27	-11.26	-10.48	-11.30	-19.02	76
HSClO3	HOSO2Cl	-133.00	1.35	5.98	6.21	11.20	6.01	-1.02	76
SClF5	SF5Cl	-248.30	5.36	-7.29	-7.03	-7.40	-7.40	18.36	76
Cl2	Chlorine	0.00	4.93	-0.42	-0.42	-0.42	-0.42	-7.28	2
HCl2	Hydrogen dichloride, anion	-100.20	-5.15	-20.52	-20.52	-20.57	-20.57	-7.54	7
Li2Cl2	Lithium chloride, dimer	-141.90	5.89	-10.49	-10.46	-10.64	-10.65	-	3
BeCl2	Beryllium dichloride	-86.10	23.09	-3.70	-3.65	-3.90	-3.90	-	5
BHCl2	BHCl2	-64.40	10.55	9.13	9.14	9.09	9.09	-	9
BHCl2	Dichloroborane (1)	-59.30	5.45	4.03	4.04	3.99	3.99	-	7
CCl2	Dichloromethylene	57.00	-13.81	-12.77	-12.77	-12.80	-12.80	-4.21	5
CHCl2	CHCl2(+)	212.00	9.98	-1.05	-1.04	-1.08	-1.08	3.36	76
CH2Cl2	Dichloromethane	-22.96	4.75	6.48	5.09	5.04	5.04	1.78	15
C2Cl2	Dichloroacetylene	51.00	6.61	-0.20	-0.06	-0.27	-0.27	-11.77	7
C2H2Cl2	1,1-Dichloroethylene	0.60	-0.44	-0.70	-1.92	-2.14	-2.14	0.71	76
C2H2Cl2	cis-Dichloroethylene	1.00	-0.75	-0.22	-0.08	-0.33	-0.33	-0.38	5
C2H2Cl2	trans-1,2-Dichloroethylene	1.10	-1.28	-2.78	-2.50	-2.77	-2.77	-1.73	76
C2H2Cl2	trans-Dichloroethylene	1.20	-1.38	-2.88	-2.60	-2.87	-2.87	-1.83	5
C2H4Cl2	1,1-Dichloroethane	-30.50	-1.06	4.38	-0.48	-0.74	-0.74	-1.15	76
C2H4Cl2	trans-1,2-Dichloroethane	-30.30	0.38	3.51	0.68	0.38	0.38	-3.37	76
C3H6Cl2	1,2-Dichloropropane	-38.90	-1.51	5.48	-0.59	-1.27	-1.27	-3.72	76
C6H4Cl2	1,2-Dichlorobenzene	7.89	-2.03	-1.52	-0.31	-1.76	-1.76	0.25	7
C6H4Cl2	1,3-Dichlorobenzene	6.72	-2.31	-3.93	-2.58	-4.02	-4.02	-0.41	7
C6H4Cl2	1,4-Dichlorobenzene	5.88	-1.54	-3.07	-1.72	-3.14	-3.15	0.19	7
BeC4N2H6Cl2	Be(II)Cl2N2 (MECYBC)	-69.80	-1.44	-3.89	-12.08	-12.28	-13.82	-	9
BeC8N2H22Cl2	Be(II)Cl2N2 (VALHAS)	-174.30	-2.83	31.51	7.22	2.90	1.98	-	9
Cl2O	Chlorine monoxide	21.00	-16.11	-12.47	-12.47	9742.08	-12.49	-11.89	7
CCl2O	Carbonyl chloride	-52.60	4.74	2.14	2.14	16.62	2.09	2.60	5
BeC4H10Cl2O	Be(II)Cl2 (ETBECL)	-176.50	7.98	14.33	3.10	3.43	1.01	-	9
Cl2O2	Cl2O2	29.70	-15.04	-13.76	-13.68	7999.33	-13.99	-10.88	76
C2Cl2O2	Oxalyl chloride	-80.25	4.26	3.71	3.96	21.32	3.57	1.71	7
BeC8H20Cl2O2	Be(II)Cl2O2 (ETBECL01)	-253.10	-7.27	25.08	3.83	2.79	-1.25	-	9
C3NH5Cl2O2	1,1-Dichloro-1-nitro-propane	-40.20	4.71	11.26	5.78	12.91	4.34	7.46	7
B3HCl2O3	B3O3HCl2	-353.40	-6.69	-10.99	-10.19	6.97	-11.61	-	9
Cl2O7	Chlorine heptoxide	65.00	-4.42	11.54	12.48	********	11.31	518.52	3
C2N4Cl2O8	1,1',2,2'-Tetranitro-1,2-dichloroethane	8.60	-8.38	-5.62	-2.01	13.68	-6.40	-6.86	7
C3N4H2Cl2O8	1,3-Dichloro-1,1,3,3-tetranitropropane	-17.60	3.46	6.13	9.05	23.45	4.12	5.55	7
BCl2F	Dichlorofluorborane	-154.00	0.43	0.99	0.99	0.91	0.91	-	7
CHCl2F	Fluorodichloromethane	-67.70	2.41	0.58	0.59	0.54	0.54	3.36	56
CCl2F2	Difluorodichloromethane	-117.50	-2.64	-4.37	-4.36	-4.44	-4.44	3.69	5
C2Cl2F4	1,2-Dichloro 1,1,2,2-tetrafluoroethane	-223.90	1.70	-0.42	0.13	-0.74	-0.74	13.40	7
Na2Cl2	Sodium chloride, dimer	-135.34	14.02	22.62	22.77	22.50	22.49	-	7
MgCl2	Magnesium dichloride	-93.80	11.54	3.67	3.81	3.63	3.63	-	5
MgC8H20Cl2O6	Mg(II)O4Cl2 (CEXWUX10)	-481.00	-7.51	22.03	-0.69	0.10	-11.42	-	9
Mg2C18H30Cl2O2	Mg(II)2(Cp)2Cl4O2 (LAKLEO)	-247.90	-15.63	14.55	1.65	-8.19	-10.07	-	9
AlCl2	AlCl2, cation	115.00	-6.34	-3.38	-3.25	-3.53	-3.53	-	5
AlCl2	Aluminum dichloride	-67.00	6.92	23.89	24.04	23.83	23.83	-	5
AlCl2	Aluminum dichloride, anion	-115.00	-5.78	-14.65	-14.62	-14.80	-14.80	-	5
AlCl2F	Aluminum dichloride fluoride	-189.00	-3.65	-2.70	-2.56	-2.98	-2.98	-	5
SiCl2	Silicon dichloride	-40.60	21.34	1.28	1.43	1.16	1.16	-	74
SiH2Cl2	Dichlorosilane	-75.30	7.81	3.22	3.29	3.06	3.06	-	74
SiCH4Cl2	Dichloromethylsilane	-96.00	9.35	9.09	4.79	4.19	4.19	-	15
SiC2H6Cl2	Dichlorodimethylsilane	-109.50	6.19	12.45	3.33	2.26	2.26	-	23
PCl2	Phosphorus dichloride	-21.30	4.74	-7.35	-7.35	-7.42	-7.42	-19.98	76
C2PH5Cl2	PCl2(C2H5)	-66.00	11.77	4.04	-2.41	-3.09	-3.09	-9.22	76
PCl2O	OPCl2	-70.90	-4.68	-4.87	-4.84	-3.76	-5.02	-29.29	76
CPH3Cl2O	Methylphosphonic dichloride	-133.10	13.57	19.58	14.96	16.03	14.39	7.82	15
CPH3Cl2O	Methylphosphonodichloride	-124.10	3.27	10.04	5.59	6.69	5.05	-1.15	80
C2PH5Cl2O	Ethylphosphonic dichloride	-136.40	11.77	19.56	13.37	14.09	12.39	9.72	15
SCl2	Sulfur dichloride	-4.20	2.59	2.31	2.31	2.22	2.21	-18.13	5
SCl2O	Thionyl chloride	-50.80	4.93	4.16	4.19	6.21	4.06	-13.04	41
SCl2O2	Sulfuryl chloride	-86.20	2.89	4.70	4.74	11.06	4.56	7.09	5
S2Cl2	ClSSCl	-4.00	-0.76	2.26	2.41	1.98	1.99	-14.37	5
Cl3	Cl3(-)	-72.50	-5.72	-19.92	-19.78	-19.97	-19.97	-55.79	76
Li3Cl3	Lithium chloride, trimer	-227.40	9.74	-15.27	-14.48	-15.29	-15.29	-	9
BCl3	Boron trichloride	-96.40	2.95	4.29	4.30	4.15	4.15	-	8
CHCl3	Chloroform	-24.66	4.74	3.68	3.69	3.59	3.59	2.74	56
C2HCl3	Trichloroethylene	-2.00	-1.60	-3.39	-3.10	-3.55	-3.55	-1.59	5
C2H3Cl3	1,1,1-Trichloroethane	-35.50	-0.81	3.25	-1.35	-1.75	-1.75	1.69	15
C2H3Cl3	1,2,2-Trichloroethane	-35.42	1.71	3.71	2.59	1.99	1.87	-0.55	7
C6H3Cl3	1,2,3-Trichlorobenzene	1.97	-2.79	-1.62	-0.14	-2.02	-2.02	0.56	7
C6H3Cl3	1,2,4-Trichlorobenzene	1.16	-3.21	-4.07	-2.47	-4.31	-4.31	-0.35	7
C6H3Cl3	1,3,5-Trichlorobenzene	-0.61	-2.68	-5.74	-3.99	-5.83	-5.83	-0.02	7
BeC2NH7Cl3	Be(II)Cl3N(-) (FASQUM)	-223.10	3.98	15.82	7.52	6.23	5.66	-	9
B3N3H3Cl3	B3N3Cl3H3	-237.70	-1.91	-3.76	-2.10	2.13	-4.56	-	8
C2HCl3O	Trichloroacetaldehyde	-47.00	-1.01	0.15	0.54	0.71	0.04	-2.98	76
B3Cl3O3	B3O3Cl3	-390.10	-5.96	-9.31	-8.31	12.62	-10.26	-	8
CCl3F	Fluorotrichloromethane	-69.00	-1.89	-2.78	-2.77	-2.89	-2.89	5.51	5
C2Cl3F3	1,1',2-Trichloro-1,2,2'-trifluoroethane	-173.70	-1.21	-1.14	-0.52	-1.56	-1.56	12.52	7
AlCl3	Aluminum trichloride	-139.72	-1.97	-0.35	-0.22	-0.96	-0.96	-	5
AlC3NH9Cl3	Al(III)Cl3N (CMAMAL01)	-189.10	19.29	13.73	1.09	-1.76	-1.83	-	9
SiCl3	Trichlorosilyl	-76.00	-13.92	-4.00	-3.91	-4.53	-4.53	-	68
SiHCl3	Trichlorosilane	-119.30	15.14	6.58	6.71	6.26	6.25	-	74
SiCH3Cl3	Trichloromethylsilane	-131.20	8.21	6.15	1.73	0.84	0.83	-	23
PCl3	Phosphorus trichloride (+)	161.30	-9.79	-17.02	-16.99	-17.31	-17.31	-15.19	76
PCl3	Phosphorus trichloride	-69.00	5.40	-5.62	-5.60	-5.83	-5.83	-13.85	5
PCl3O	Phosphorus oxychloride	-132.80	3.04	10.92	10.97	12.85	10.64	10.17	3
SCl3	Sulfur trichloride	8.80	-17.84	-22.65	-22.58	-23.13	-23.13	-63.57	76
SCl3O	SOCl3	-47.50	2.23	-2.35	-2.27	-0.32	-2.79	-33.12	76
PSCl3	Phosphorus thiochloride	-69.50	1.08	-11.27	-11.20	-11.78	-11.78	13.12	76
B2Cl4	B2Cl4	-117.10	7.49	9.33	9.64	8.75	8.75	-	8
CCl4	Carbon tetrachloride	-22.90	1.43	-0.47	-0.46	-0.65	-0.65	2.42	5
C2Cl4	Tetrachloroethylene	-2.70	-3.76	-5.75	-5.43	-6.12	-6.13	-3.88	15
C2H2Cl4	1,1,2,2-Tetrachloroethane	-37.20	1.13	2.30	2.85	2.08	2.07	-0.29	7
C2H2Cl4	1,2,2,2-Tetrachloroethane	-32.42	-4.43	-1.30	-2.33	-3.09	-3.10	-3.01	7
C6H2Cl4	1,2,3,4-Tetrachlorobenzene	-6.07	-0.86	0.88	2.63	0.32	0.32	3.33	7
C6H2Cl4	1,2,3,5-Tetrachlorobenzene	-8.34	0.32	-0.04	1.84	-0.45	-0.45	4.20	7
C6H2Cl4	1,2,4,5-Tetrachlorobenzene	-7.80	-0.15	-0.42	1.46	-0.82	-0.82	3.64	7
C2Cl4O2	Trichloroacetyl chloride	-60.50	-11.76	-9.49	-8.71	4022.51	-9.88	-4.91	7
C6Cl4O2	2,3,5,6-Tetrachloro-1,4-benzoquinone	-44.40	-6.62	-7.60	-5.71	-4.16	-8.27	-6.96	76
MgCl4	Mg(II)Cl4(2-) (DUPCOG)	-234.80	3.10	-2.56	-1.83	-3.59	-3.59	-	9
Mg2Cl4	Magnesium dichloride, dimer	-228.10	15.26	6.08	6.82	5.78	5.77	-	5
AlCl4	Al(III)Cl4(-) (CALZUK)	-275.10	4.03	4.87	5.07	3.78	3.78	-	9
Al2C2H6Cl4	Al(III)CCl3 (MALCLD)	-237.90	-3.17	1.09	-6.53	-9.18	-9.19	-	9
Al2C4N2H12Cl4	Al(III)Cl2N2 (MADALC10)	-281.00	52.36	14.69	0.24	-4.94	-4.97	-	9
SiCl4	Silicon tetrachloride	-158.40	17.44	8.23	8.30	7.58	7.58	-	5
SiC10N2H10Cl4	SiCl4N2 (JEPCOW)	-93.40	-39.60	-27.55	-22.69	-26.37	-28.43	-	9
Si2CNH5Cl4	Si2Cl6H2N (GILQEX)	-184.00	0.34	-4.48	-7.07	-8.75	-8.93	-	9
PCl4	Phosphorus tetrachloride	-55.90	-3.65	-20.81	-20.70	-21.60	-21.61	-60.77	76
SCl4	Sulfur tetrachloride	-0.70	-7.21	-13.07	-12.95	-13.95	-13.96	-73.85	76
SCl4O	SOCl4	-55.70	27.26	27.70	27.96	34.80	27.21	-32.53	76
C2HCl5	Pentachloroethane	-33.90	-4.47	-0.36	0.15	-0.95	-0.96	-1.82	76
C6HCl5	Pentachlorobenzene	-9.56	-2.96	-0.78	1.25	-1.52	-1.52	2.07	7
C6HCl5O	Pentachlorophenol	-53.80	-0.28	1.64	3.88	2.78	0.78	1.88	76
SiCl5	Silicon pentachloride, anion	-237.20	-6.66	-8.38	-8.06	-9.34	-9.35	-	73
PCl5	Phosphorus pentachloride	-86.10	21.53	-4.72	-4.46	-5.54	-5.55	0.01	5
SCl5	Sulfur pentachloride	-8.60	7.32	1.19	1.52	0.23	0.23	-75.78	76
Be2Cl6	Be(II)2Cl6(2-) (EQUNUZ)	-357.20	11.33	-0.86	-0.08	-1.98	-1.99	-	9
C2Cl6	Hexachloroethane	-34.50	-5.94	0.87	1.38	-0.07	-0.07	0.00	15
C6Cl6	Hexachlorobenzene	-8.60	-8.21	-3.63	-1.42	-4.69	-4.69	-2.09	15
C6H6Cl6	gamma Hexachlorocyclohexane	-70.70	-5.22	-0.09	3.46	-0.24	-0.25	-5.79	7
Al2Cl6	Aluminum trichloride dimer	-309.70	-13.14	-1.00	0.06	-2.62	-2.62	-	5
Si2Cl6	Hexachlorodisilane	-243.50	18.62	14.46	15.58	12.74	12.72	-	75
P3N3Cl6	Hexachloro-1,3,5,2,4,6-triazatriphosphorine	-175.90	-12.17	5.58	8.58	6.59	4.93	-47.11	76
SCl6	Sulfur hexachloride	21.90	-15.87	-5.77	-5.28	-6.52	-6.52	1.73	87
Si2C2Cl8	Si2Cl6C2 (FAZKUM)	-222.60	-24.69	-9.21	-6.80	-11.24	-11.25	-	9
K	Potassium, cation	121.40	12.74	-12.32	-12.32	-12.32	-12.32	-	7
K	Potassium, atom	21.42	0.00	0.00	0.00	0.00	0.00	-	1
KH	Potassium hydride	29.40	48.41	0.08	0.08	0.08	0.08	-	7
KCN	Potassium cyanide	19.00	4.25	11.64	11.72	11.72	11.72	-	7
KHO	Potassium hydroxide	-55.60	4.31	9.28	9.28	9.28	9.28	-	5
KH3O2	KOH.H2O	-99.90	-22.91	-12.24	-16.67	-22.20	-16.11	-	9
KH4O2	K(+)(H2O)2	-17.10	7.24	11.50	3.04	3.03	3.03	-	9
KBO2	KBO2	-161.10	12.80	1.92	1.97	1.96	1.96	-	5
KH5O3	KOH.2H2O	-156.20	-30.59	-8.70	-15.67	-20.82	-15.52	-	9
KH6O3	K(+)(H2O)3	-80.20	0.81	20.03	7.37	7.31	7.31	-	9
KH8O4	K(+)(H2O)4	-140.70	-6.50	26.60	9.84	9.73	9.73	-	9
KH10O5	K(+)(H2O)5	-198.20	-15.33	25.18	4.84	4.17	4.31	-	9
KCH5O5	KHCO3.2H2O	-296.30	-5.02	-4.75	-9.90	-18.15	-13.68	-	9
KNH4O5	KNO3.2H2O	-199.30	1.70	-5.26	-6.36	-5.02	-4.40	-	9
KH11O6	K(+)(H2O)5.OH	-370.80	-41.00	8.84	0.38	-24.64	-17.18	-	9
KH12O6	K(I)(H2O)6(+) (GUGNUR)	-256.10	-29.04	16.30	-6.50	-7.11	-14.76	-	9
KC12H24O6	K(I)O6(+) (AQEPIV)	-187.20	23.37	23.95	10.41	6.12	6.12	-	9
KC16NH28O6	K(I)O6N (YAKWOX)	-240.50	-5.93	-2.37	-8.89	-18.78	-19.81	-	9
KC18N2H36O6	K(I)O6N2(+) (GAZGIX)	-175.10	8.47	19.85	-0.55	-10.18	-10.21	-	9
KC20H31O7	K(I)O7 (LEGXOK)	-289.70	0.74	-11.29	-18.78	-32.55	-32.62	-	9
KF	Potassium fluoride	-78.10	5.63	3.24	3.24	3.24	3.24	-	5
KH10O5F	K(+)(H2O)5.F	-397.90	-14.56	17.46	7.94	0.04	-4.58	-	9
KBeF3	Potassium trifluoroberyllate	-331.00	-2.95	-0.11	-0.01	-0.05	-0.05	-	3
KHSO4	KHSO4 (corrected for PW91D error in H2SO4)	-208.40	0.68	-11.56	-11.02	-11.14	-11.14	-	9
KC17N3H32SO5	K(I)O5N3 (POZTCK)	-201.80	-0.15	0.54	-13.84	-26.01	-26.06	-	9
KH5SO6	KHSO4.2H2O (corrected for PW91D error in H2SO4)	-331.00	-13.84	-5.57	-7.67	-11.13	-15.66	-	9
KC16H33SO6	K(I)O6S (RUXVAH)	-299.50	6.14	26.11	7.16	0.03	-1.46	-	9
KCl	Potassium chloride	-51.18	7.85	-2.17	-2.17	-2.17	-2.17	-	3
KH10ClO5	K(+)(H2O)5.Cl	-361.90	-31.89	8.39	-4.57	-4.27	-12.23	-	9
K2	Potassium, dimer	29.57	-3.55	-414.68	-414.68	-414.68	-414.68	-	3
K2F2	Potassium fluoride, dimer	-206.20	1.99	4.86	4.91	4.85	4.85	-	7
K2S	Potassium sulfide	-9.90	-5.14	-3.47	-3.38	-3.38	-3.38	-	9
K2SO4	Potassium sulfate	-261.50	33.33	8.62	9.08	9.03	9.03	-	56
K2Cl2	Potassium chloride, dimer	-147.60	14.73	1.95	2.08	1.93	1.93	-	7
Ca	Calcium, dication	460.30	22.59	-53.01	-53.01	-53.01	-53.01	-	3
Ca	Calcium, cation	185.10	-13.61	-26.18	-26.18	-26.18	-26.18	-	3
Ca	Calcium, atom	42.60	-23.70	-26.97	-26.97	-26.97	-26.97	-	1
CaH	Calcium hydride	54.70	17.21	5.16	5.16	5.16	5.16	-	3
CaC6N6H24	Calcium trisethylenediamine	204.60	41.24	35.39	12.03	6.60	6.57	-	9
CaO	Calcium oxide	10.50	21.09	15.59	15.59	15.59	15.59	-	90
CaHO	Calcium monohydroxide	-46.30	-3.42	-7.69	-7.68	-7.68	-7.68	-	7
CaH2O2	Calcium hydroxide	-146.00	-0.36	12.43	12.49	12.44	12.44	-	7
CaC16H22O2	Ca(II)(Cp)2O2 (TEYYIF)	-95.70	-16.61	11.15	4.28	-4.31	-4.39	-	9
CaC16H24O2	Ca(II)(Cp)2O2 (SEHPEA)	-102.80	-18.91	9.37	1.19	-8.92	-10.45	-	9
CaC8H10O4	Ca(II)O2 (TASFOI)	-253.40	-31.84	-5.52	-14.30	-15.56	-15.56	-	9
CaH10O6	Ca(OH)2.(H2O)4	-403.60	-23.11	2.83	-9.00	-23.61	-15.16	-	9
CaH11O6	Ca(++)(H2O)5.OH	-279.10	-13.59	8.65	-7.23	-15.68	-8.70	-	9
CaH12O6	Ca(II)(H2O)6(2+) (BIHNIQ)	-77.40	-12.58	11.91	-9.59	-11.98	-11.99	-	9
CaC10H18O6	Ca(II)O6 (BOLTIF)	-403.00	-54.35	10.09	-12.80	-17.56	-16.65	-	9
CaC10N2H12O8	Ca(++)(Edta)	-479.30	-40.73	-5.19	-6.74	-13.79	-13.81	-	9
CaC10N4H14O8	Ca(II)O6N2 (LINYAI)	-412.00	-40.66	-0.63	-7.45	-16.24	-16.85	-	9
CaC4N2H12O10	Ca(II)O8 (GEBPAE)	-611.40	-33.65	14.70	11.19	4.03	6.20	-	9
CaC6H3O12	Calcium hydrogen trisoxalate	-697.20	-30.03	21.26	24.59	20.69	21.22	-	9
CaC16N2H32O12	Ca(II)O10 (DUJJOH)	-477.10	-29.80	10.19	-3.69	-19.26	-19.34	-	9
CaF	Calcium monofluoride	-65.00	1.19	-1.44	-1.44	-1.44	-1.44	-	3
CaH10O5F	Ca(++)(H2O)5.F	-306.60	0.26	36.58	18.29	17.12	16.95	-	9
CaF2	Calcium difluoride	-186.80	18.13	30.63	30.65	30.62	30.62	-	3
CaS	Calcium sulfide	29.50	-28.82	0.05	0.05	0.05	0.05	-	7
CaH4S2	Ca(++)(H2S)2	386.50	-20.75	-0.08	-0.83	-0.84	-0.85	-	9
CaC22N6H18S2O	Ca(II)N6O (BUKZUC)	25.10	6.54	-0.67	8.65	-6.27	-9.31	-	9
CaCl	Calcium monochloride	-23.40	3.43	-16.42	-16.42	-16.42	-16.42	-	3
CaHClO	Calcium hydroxide fluoride	-129.00	10.76	8.99	9.05	8.99	8.99	-	90
CaH10ClO5	Ca(++)(H2O)5.Cl	-264.60	-9.71	12.29	-5.11	-1.98	-6.67	-	9
CaCl2	Calcium dichloride	-112.70	27.32	8.71	8.78	8.70	8.70	-	3
CaH4Cl4O2	Ca(II)Cl4O2(2-) (DILXOL)	-377.70	5.07	3.55	-2.73	14.29	-4.15	-	9
Ca2C12H28Cl2O1	Ca(II)2O12Cl2(2+) (NADQEP)	-571.60	-116.46	-13.17	-16.41	7.01	-30.79	-	9
Zn	Zinc, dication	665.10	-11.79	-2.66	-2.66	-2.66	-2.66	-	3
Zn	Zinc, cation	247.80	20.40	-1.40	-1.40	-1.40	-1.40	-	4
Zn	Zinc, atom	31.17	-3.14	-0.67	-0.67	-0.67	-0.67	-	1
ZnH	Zinc hydride	54.40	-23.16	-14.65	-14.65	-14.65	-14.65	-	1
ZnCH3	Methyl zinc, cation	215.10	-17.15	3.94	-0.98	-0.98	-0.98	-	3
ZnC2H5	Ethyl zinc	37.70	10.27	2.40	-4.23	-4.26	-4.26	-	7
ZnC2H6	Dimethyl zinc	12.67	-0.89	13.42	2.52	2.37	2.37	-	3
ZnC4H10	Diethyl zinc	13.30	-7.83	9.46	-4.27	-4.57	-4.57	-	7
ZnC4H12	Zn(II)C4(2-) (LTMEZN)	109.30	-17.44	19.20	1.67	0.27	0.27	-	9
ZnC6H14	Di-n-propyl zinc	-2.90	-1.71	17.98	1.30	0.72	0.72	-	15
ZnC8H18	Di-n-butyl zinc	-11.90	-3.49	20.00	0.23	-0.81	-0.81	-	15
ZnC10H22	Di-t-butyl zinc	-28.85	-1.00	34.83	2.77	0.57	0.57	-	7
ZnN4H12	Zn(II)N4(2+) (FUZCUY)	293.80	-0.77	35.50	4.29	2.13	2.12	-	9
ZnC6N6H24	Zn(II)(En)3	266.50	5.04	27.05	6.35	-0.12	-0.12	-	9
ZnC6N6H24	Zn(II)N6(2+) (CIBKIH)	270.10	1.18	23.10	2.52	-3.92	-3.93	-	9
ZnC12N6H30	Zn[(C6H9)(NH2)3]2(++)	255.60	2.51	13.18	-7.36	-17.37	-17.37	-	9
ZnC16N5H11O4	ZnN3O2	-76.00	0.78	0.26	8.20	-3.97	0.83	-	9
ZnC10H16O5	Zn(II)O5 (ACACZM01)	-262.10	-1.21	2.56	-14.90	-21.43	-21.88	-	9
ZnH10O6	Zn(OH)2.(H2O)4	-329.10	-16.27	3.65	-5.55	-16.28	-16.07	-	9
ZnH11O6	Zn(II)(H2O)5.OH	-196.20	-6.65	11.32	-5.81	-11.84	-11.75	-	9
ZnH12O6	Zn(II)(H2O)6	22.80	11.53	21.90	2.85	1.21	0.40	-	9
ZnH12O6	Zn(II)O6(2+) (ZNAQBS)	25.20	8.76	19.48	1.05	-1.62	-1.43	-	9
ZnC4H10O6	Zn(II)O6 (ZNAQAC02)	-333.70	0.68	1.79	-7.64	-16.74	-13.88	-	9
ZnC10N2H12O8	Zinc(II) (EDTA)	-408.30	13.45	-7.35	-22.92	-27.90	-15.74	-	9
ZnC6H3O12	H3Zn(Ox)3	-618.90	45.38	29.16	37.21	33.30	32.49	-	9
ZnSi2C8H22	Zn(CH2SiMe3)2	-79.00	0.15	28.24	0.93	-1.87	-1.88	-	7
ZnSi4C12N2H36	Zn[N(SiMe3)2]2	-212.00	0.05	44.28	-0.94	-7.57	-7.58	-	7
ZnS	Zinc sulfide	48.30	2.67	11.06	11.06	11.06	11.06	-	82
ZnC4N2H12S2	Zn(II)S2N2 (XUSTAG)	-35.50	6.16	8.49	-1.24	-3.45	-3.47	-	9
ZnC4N2H6S2O5	Zn(II)O3S2 (GAYZIP)	-241.10	26.39	13.57	9.22	5.80	6.36	-	9
ZnC3H9S3	[Zn(CH3S)3](-)	-87.30	7.11	19.41	6.65	4.92	4.92	-	9
ZnC4H12S4	[Zn(CH3S)4](=)	-52.70	-2.11	11.41	-4.20	-7.68	-7.69	-	9
ZnC12H22S4O2	Zn(II)S4O2 (TEDVIH)	-103.20	17.27	6.38	-3.37	-11.47	-11.49	-	9
ZnC6NH14ClO3	Zn(II)O3NCl (CEAMZN)	-171.20	0.83	2.39	-2.41	-6.34	-6.37	-	9
ZnCl2	Zinc dichloride, cation	207.70	3.30	-158.66	-158.61	-158.86	-158.87	-	3
ZnCl2	Zinc dichloride	-63.60	14.97	11.93	12.08	11.82	11.82	-	3
ZnC4N2H6Cl2	Zn(II)N2Cl2 (ZNACET)	-36.70	-18.65	-11.20	-19.20	-20.98	-21.03	-	9
ZnC5N2H14Cl2	Zn(II)N2Cl2 (CAHGEX)	-118.90	7.07	20.60	4.89	0.93	0.92	-	9
ZnH4Cl2O2	Zn(II)O2Cl2 (DUCNEU)	-191.50	8.12	3.84	-2.39	-2.65	-3.35	-	9
ZnC4N3H9SCl2	Zn(II)SNCl2 (CATSZN)	-53.10	5.87	10.51	1.50	-2.34	-2.35	-	9
ZnC2N4H8S2Cl2	Zn(II)S2Cl2 (CLSTUZ)	-90.70	7.82	15.71	10.67	6.85	6.61	-	9
ZnCl4	Zn(II)Cl4(2-) (ABDZNC20)	-184.80	10.77	-3.50	-2.76	-4.51	-4.51	-	9
Zn2C12N4H24S8	Zn2[S2C-NMe2]4	-45.70	51.52	66.74	39.52	30.15	29.09	-	9
Ga	Gallium, trication	1390.20	-3.88	-6.05	-6.05	-6.05	-6.05	-	3
Ga	Gallium, dication	680.50	-4.74	-2.00	-2.00	-2.00	-2.00	-	3
Ga	Gallium, cation	202.17	-25.08	1.71	1.71	1.71	1.71	-	7
Ga	Gallium, atom	65.40	-4.60	-5.94	-5.94	-5.94	-5.94	-	1
Ga	Gallium, anion	57.00	17.37	2.61	2.61	2.61	2.61	-	5
GaH	Gallium hydride	52.70	-9.03	-5.94	-5.94	-5.94	-5.94	-	3
GaC3H9	Trimethyl gallium	-8.60	-4.51	19.21	4.40	3.71	3.71	-	7
GaC6H15	Triethylgallium	-14.70	-9.30	10.43	-9.24	-10.75	-10.75	-	33
GaC12H18	Ga(III)(C6)(+) (CUTTUG)	126.50	16.86	35.98	4.19	0.26	0.25	-	9
GaC12H27	Tributylgallium	-53.00	-0.70	29.57	1.02	-1.72	-1.72	-	33
GaO	Gallium oxide	16.80	17.57	-0.39	-0.39	-0.39	-0.39	-	9
GaHO	Gallium hydroxide	-27.40	-23.79	-22.57	-22.57	-22.57	-22.57	-	3
GaC9H11O2	Ga(III)O2C2 (BEZHAP)	-83.40	11.09	20.34	12.73	10.00	10.00	-	9
GaH3O3	Ga(OH)3	-157.00	12.29	21.37	21.79	21.41	21.41	-	9
GaC3H9O3	Trimethoxy gallium	-144.60	20.56	21.07	8.47	7.47	7.47	-	9
GaC15H21O6	Ga(III)O6 (ACACGA)	-326.10	-7.94	9.57	-12.64	-19.44	-19.45	-	9
GaC18H12O6	Ga(III)(ortho-C6H4O2)3(3-)	-160.70	-5.21	-23.99	-17.43	-23.69	-23.69	-	9
GaC10N2H12O8	Gallium (III) EDTA	-442.90	17.39	-3.37	-5.14	-12.53	-12.54	-	9
GaC10N2H15O9	Ga(III)(EDTA) (EDTAGA01)	-430.00	4.71	-0.32	-4.96	-13.04	-12.83	-	9
GaC6O12	Ga(III)O6(3-) (COKFIR)	-546.10	14.76	-8.60	-5.01	-8.38	-8.38	-	9
GaF	Gallium fluoride	-60.21	-8.79	0.79	0.79	0.79	0.79	-	3
GaC2H6F2	Ga(III)C2F2(-) (CUPQUZ)	-210.70	-12.50	12.48	3.21	2.56	2.56	-	9
GaC2NH6F2	[Ga(III)F2.(Me2N)](+)	60.10	-0.57	10.97	2.08	1.34	1.34	-	9
GaF3	Gallium trifluoride	-203.90	9.95	14.86	15.08	14.88	14.88	-	9
GaF6	Ga(III)F6(3-) (BUYFOQ01)	-258.40	-33.61	-12.72	-12.35	-12.76	-12.76	-	9
GaC3H9SO2	Ga(CH3O)2(CH3S)	-115.20	10.76	18.43	5.40	4.28	4.28	-	9
GaH2SF2	[Ga(III)F2](+).H2S	53.50	-10.32	1.30	1.06	0.70	0.70	-	9
GaC15N3H30S6	Ga(III)S6 (EDTCGA01)	-71.20	8.70	36.83	4.74	-5.47	-5.48	-	9
GaCl	Gallium chloride	-19.10	2.88	-5.34	-5.34	-5.34	-5.34	-	3
GaC5N2H15Cl2	Ga(III)CNCl2 (AFAJUM)	-103.50	-1.48	15.05	-4.88	-8.84	-8.91	-	9
GaC10N2H23Cl2	Ga(III)N2Cl2 (ABISOT)	-129.40	2.12	21.22	-8.19	-15.10	-15.14	-	9
GaCl3	Gallium trichloride	-107.00	15.83	2.75	2.92	2.11	2.11	-	3
GaNH3Cl3	Gallium trichloride - ammonia complex	-150.10	19.47	21.55	14.28	12.81	12.77	-	3
GaCl4	Ga(III)Cl4(-) (AMIFIL)	-230.50	3.82	-5.97	-5.71	-7.17	-7.18	-	9
Ga2	Gallium, dimer	104.80	-14.31	-3.18	-3.18	-3.18	-3.18	-	3
Ga2C14N4H26	Ga(III)2N4C4 (DMPZGA)	-17.70	1.65	27.27	-3.65	-12.15	-12.15	-	9
Ga2C10N2H24O2	Ga(III)2N2O2C4 (BARNEO)	-93.10	-7.60	37.62	4.84	-1.36	-1.42	-	9
Ga2S	Ga2S	5.00	25.79	8.84	8.86	8.86	8.86	-	82
Ga2Cl6	Gallium trichloride, dimer	-233.10	16.81	-1.06	0.13	-2.81	-2.82	-	3
Ge	Germanium, atom	89.50	0.00	0.00	0.00	0.00	0.00	-	1
GeH4	Germane	21.70	3.43	-4.03	-4.35	-4.35	-4.35	-	3
GeC	Germanium carbide	151.00	30.48	9.89	9.89	9.89	9.89	-	3
GeC3H9	Trimethylgermanium, cation	165.00	8.64	0.77	-15.19	-15.87	-15.87	-	91
GeC3H9	Trimethylgermanium	2.20	-7.75	21.58	6.76	6.07	6.07	-	91
GeC4H12	Tetramethylgermanium	-32.00	6.41	28.48	9.18	7.77	7.77	-	91
GeC7H18	t-Butyltrimethylgermane	-55.70	8.12	43.38	15.16	12.26	12.26	-	91
GeC8H20	Tetraethylgermanium	-38.60	-12.38	22.07	-2.46	-5.59	-5.59	-	33
GeC12H28	Tetrapropylgermanium	-54.20	-17.43	22.46	-7.77	-11.94	-11.94	-	33
GeC24H20	Tetraphenylgermanium	106.50	-8.64	-22.35	-13.34	-22.49	-22.52	-	33
GeC26H20	Triphenyl phenylethynyl germanium	138.40	20.07	-2.07	6.25	-2.18	-2.19	-	7
GeC28H28	Tetrabenzyl germanium	92.80	-35.42	-30.22	-24.06	-37.08	-37.27	-	7
GeC5NH15	Dimethylaminetrimethylgermane	-29.10	8.05	30.53	7.38	5.14	5.14	-	91
GeO	Germanium oxide	-11.04	21.66	4.20	4.20	4.20	4.20	-	3
GeC5H14O	Ethoxytrimethylgermane	-87.80	11.73	31.66	11.37	9.64	9.64	-	91
GeC4H12O4	Tetramethoxygermanium	-192.10	-10.86	6.06	-9.92	-11.75	-11.76	-	70
GeC8H20O4	Tetraethoxygermanium	-230.80	-6.36	18.27	-4.42	-9.63	-9.63	-	9
GeC15H21O6	GeO6(+) (ACACGE)	-168.70	-51.21	7.91	-14.33	-21.16	-21.16	-	9
GeF	Germanium fluoride	-8.00	-8.66	-8.93	-8.93	-8.93	-8.93	-	3
GeC6NH12O3F	GeNO3F (GAQMEQ)	-215.30	-6.19	1.07	-5.27	-8.43	-8.43	-	9
GeC12H8O4F	GeN4F(-) (BEGLII)	-278.10	-0.33	4.76	8.49	5.00	4.99	-	9
GeF2	Germanium difluoride	-121.00	13.55	-6.65	-6.63	-6.65	-6.65	-	3
GeC14N2H24O2F2	GeC2O2F2 (LIBZAX)	-270.00	11.82	16.01	3.94	-4.05	-4.14	-	9
GeF4	Germanium tetrafluoride	-284.40	-0.45	0.44	0.66	0.46	0.46	-	92
GeC10N2H10F4	GeF4N2 (HUMCOH)	-252.30	21.09	11.20	15.20	11.94	11.94	-	9
GeF6	GeF6(2-) (IWOQOA)	-436.30	63.07	1.12	1.37	1.03	1.03	-	9
GeC3F11	GeC3F2(-) (FEXFUJ)	-684.00	23.42	-20.15	-18.30	-20.51	-20.51	-	9
GeC6N2H6S2	GeC2S2 (ASOWAG)	76.50	-4.46	-3.79	-11.87	-14.47	-14.47	-	9
GeCl	Germanium chloride	37.10	-18.33	-16.34	-16.34	-16.34	-16.34	-	3
GeC3H9Cl	Trimethylchlorogermane	-63.80	10.95	22.85	8.56	7.23	7.23	-	91
GeC12H8ClO4	GeO4Cl(-) (CLDXGE)	-237.60	-4.74	0.64	4.75	1.97	0.63	-	9
GeC12H8S2ClO2	GeS2O2Cl(-) (CUTKOR)	-155.90	-13.99	-19.47	-15.08	-18.38	-19.99	-	9
GeCl2	GeCl2 (DIOXGC)	-58.10	9.84	10.96	10.98	10.83	10.82	-	9
GeCl2	Germanium dichloride	-42.00	-5.62	-3.84	-3.82	-3.98	-3.99	-	3
GeC4H8S3Cl2	GeCl2S2 (CTTGER)	-89.10	9.22	13.54	9.02	5.45	5.43	-	9
GeCl3	GeCl3(-) (FASSUO)	-165.20	-3.48	4.62	4.73	4.05	4.03	-	9
GeC3H5Cl3O2	GeCCl3 (BOSBIU01)	-201.80	2.24	8.48	6.53	9.45	4.63	-	9
GeCl4	Germanium tetrachloride, cation	156.80	5.79	-0.36	-0.20	-1.35	-1.35	-	3
GeCl4	Germanium tetrachloride	-118.50	6.68	-2.26	-2.10	-3.25	-3.26	-	3
Ge2	Germanium, dimer	113.10	40.59	15.54	15.54	15.54	15.54	-	3
Ge2H6	Digermane	38.80	-0.84	-9.59	-9.69	-9.78	-9.78	-	3
Ge2C6H18	Hexamethyl digermane	-41.10	2.37	39.21	11.53	9.09	9.07	-	9
Ge2C12H30	Hexaethyl digermane	-60.30	-15.52	38.42	2.88	-2.45	-2.47	-	9
Ge2C36H30	Hexaphenyldigermane	156.70	-20.58	-35.46	-16.89	-33.54	-34.53	-	7
Ge2C6H18O	Bis(trimethylgermanium) oxide	-127.00	23.57	53.46	25.90	23.39	23.39	-	91
Ge2C36H30O	(C6H5)3Ge-O-Ge(c6h5)3	61.90	13.77	-3.37	15.44	-0.63	-1.74	-	7
Ge2C4H4Cl4	Ge2C4Cl4 (CGECHD10)	-82.00	6.47	-18.33	-15.68	-18.59	-18.60	-	9
Ge3H8	Trigermane	54.20	-6.14	-14.77	-14.57	-14.71	-14.71	-	3
Ge3C3H6Cl6	Ge3C3Cl6 (FITGOF)	-217.20	25.76	5.60	5.01	1.64	1.58	-	9
As	Arsenic, dication	731.30	63.18	-28.28	-28.28	-28.28	-28.28	-	3
As	Arsenic, cation	298.64	18.67	-7.73	-7.73	-7.73	-7.73	-	7
As	Arsenic, atom	72.30	0.00	0.00	0.00	0.00	0.00	-	1
AsH3	Arsine	15.88	-20.60	-3.86	-4.50	-4.51	-4.51	-	3
C3AsH9	Trimethylarsine	2.80	8.09	17.42	2.34	1.73	1.73	-	15
C4AsH12	As(V)C4(+) (MASINC10)	135.10	13.14	30.59	10.87	9.53	9.53	-	9
C6AsH15	Triethylarsine (DFT)	-16.20	22.89	34.30	14.31	12.93	12.93	-	9
C18AsH15	Triphenylarsine	97.60	12.53	-4.36	1.56	-4.02	-4.04	-	33
AsN	Arsenic nitride	80.60	-1.60	6.07	6.07	6.07	6.07	-	9
AsNH4	AsH2-NH2	30.20	-19.26	-1.62	-4.60	-4.65	-4.65	-	9
C3AsNH6	As(III)C3 (CNMARS)	45.00	-8.73	-0.08	-9.97	-10.57	-10.57	-	9
C3AsH9O	As(V)C3O (ASOXCA)	-30.80	4.06	38.25	23.89	22.94	22.94	-	9
AsH3O3	As(OH)3	-130.60	-8.56	-13.23	-12.81	-13.15	-13.15	-	9
C3AsH9O3	Trimethyl arsenite	-131.10	18.28	18.16	6.10	4.76	4.75	-	15
C6AsH7O3	As(V)O3C (ARSACP)	-79.90	-7.87	1.55	3.60	1.96	1.95	-	9
C6AsH15O3	Triethyl arsenite	-156.80	19.19	24.20	7.43	5.30	5.27	-	15
C9AsH21O3	Tri-n-propyl arsenite	-173.70	20.50	32.35	10.23	7.63	7.60	-	15
AsH2O4	As(V)O4(-) (DAYQAV)	-194.70	-14.70	1.15	1.82	1.50	1.50	-	9
C4AsH9O5	As(V)O5 (HTOASP)	-195.10	8.72	-2.08	-6.19	-7.92	-7.93	-	9
AsF3	Arsenic trifluoride	-187.80	18.71	17.18	17.24	17.18	17.18	-	3
AsF5	Arsenic pentafluoride	-295.60	-2.89	-12.10	-11.85	-12.11	-12.11	-	82
AsF6	As(V)F6(-) (BONMOG)	-447.60	-5.71	3.04	3.27	2.95	2.95	-	9
AsS	Arsenic sulfide	48.50	-18.83	10.32	10.32	10.32	10.32	-	82
C4AsN2H10Cl	As(III)N2Cl (LEWVIS)	-3.80	9.62	11.71	0.57	-1.32	-1.35	-	9
AsCl3	Arsenic trichloride	-62.50	13.53	-7.00	-6.95	-7.40	-7.40	-	3
C3AsNH9Cl3	As(III)NCl3 (ASCTMA)	-83.80	8.96	20.11	7.12	4.80	4.76	-	9
AsCl5	Arsenic pentachloride	-65.10	3.04	-0.56	-0.15	-1.60	-1.60	-	9
As2	Arsenic, dimer	53.11	-1.26	-4.95	-4.95	-4.95	-4.95	-	3
C2As2H6	AsAsC (ARSMET)	32.10	6.73	16.95	6.09	6.05	6.05	-	9
As2O2F8	As(V)F4O2(2-) (PYDFAS)	-627.60	-16.57	-1.46	-0.04	-0.99	-0.99	-	9
C4As2F12	As(III)2C4 (HIRCIU)	-624.10	-11.55	0.21	3.12	0.98	0.83	-	9
C4As2H12S2	As(V)(III)C4S2 (DMSARS)	-9.40	1.66	36.03	17.87	15.85	15.87	-	9
As3	Arsenic, trimer	62.48	-4.72	4.32	4.32	4.32	4.32	-	82
C5As3H9S3	As(III)S2C (MARSTA)	4.90	-9.41	-12.09	-19.16	-21.82	-21.82	-	9
As4	Arsenic, tetramer	34.39	2.97	17.76	17.76	17.76	17.76	-	3
C2As4H4O4	As(III)O2C (ASOXAD)	-118.00	-26.15	-10.96	-12.26	-13.07	-13.07	-	9
As4O6	As4O6	-254.00	-29.18	1.61	2.47	2.04	2.03	-	9
C5As5H15	As(III)As2C (ASMETH)	19.70	-38.05	1.06	-23.22	-24.09	-24.18	-	9
Se	Selenium, cation	276.49	-32.56	-31.01	-31.01	-31.01	-31.01	-	7
Se	Selenium, atom	54.30	0.00	0.00	0.00	0.00	0.00	-	1
H2Se	Hydrogen selenide	3.80	-11.27	-6.10	-6.61	-6.61	-6.61	-	9
C4H10Se	Diethylselenium	-21.90	-3.21	21.75	8.18	7.83	7.83	-	9
NH3Se	SeH-NH2	20.40	-14.66	6.87	4.02	4.00	4.00	-	9
SeO2	Selenium dioxide	-28.70	-6.99	13.73	13.73	13.72	13.72	-	9
SeF4	Selenium tetrafluoride	-191.20	-16.96	3.77	3.93	3.76	3.76	-	9
SeF6	Selenium hexafluoride	-255.50	9.05	-1.28	-1.06	-1.37	-1.37	-	9
SiSe	Silicon selenide	48.50	2.60	-0.67	-0.67	-0.67	-0.67	-	82
SeCl2	Selenium dichloride	-8.00	-2.50	-6.26	-6.24	-6.40	-6.41	-	82
ZnSe	Zinc selenide	56.70	-36.69	0.78	0.78	0.78	0.78	-	82
AsSe	Arsenic selenide	49.50	16.42	-0.05	-0.05	-0.05	-0.05	-	82
CSe2	Carbon diselenide	51.00	6.18	-4.08	-4.08	-4.08	-4.08	-	9
C12H10Se2	(C6H5)-Se-Se-(C6H5)	56.72	1.69	-8.93	-4.75	-5.92	-7.28	-	7
C14H14Se2	C6H5-CH2-Se-Se-CH2-C6H5	52.20	-14.98	-9.52	-6.95	-10.98	-11.06	-	9
Se3	Selenium, trimer	42.10	2.79	0.55	0.55	0.55	0.55	-	82
Se4Cl16	Se4Cl16	-184.20	4.55	-7.05	0.92	-11.38	-11.41	-	9
Br	Bromine, cation (Br(+))	273.18	5.42	12.79	12.79	12.79	12.79	2.48	7
Br	Bromine, atom	26.74	-2.62	-1.21	-1.21	-1.21	-1.21	0.00	1
Br	Bromide, anion	-52.30	-5.59	-2.83	-2.83	-2.83	-2.83	12.83	5
HBr	Hydrogen bromide, cation	261.10	-24.00	-24.37	-24.37	-24.37	-24.37	-7.51	93
HBr	Hydrogen bromide	-8.71	4.63	-7.02	-7.02	-7.02	-7.02	5.86	5
LiBr	Lithium bromide	-36.80	1.46	-1.34	-1.34	-1.34	-1.34	-	94
BeBr	Beryllium bromide	28.70	2.30	-9.01	-9.01	-9.01	-9.01	-	5
BBr	Boron bromide	56.90	6.89	-10.04	-10.04	-10.04	-10.04	-	8
CH3Br	Bromomethane	-9.10	1.64	8.30	3.45	3.44	3.44	0.74	15
C2H3Br	Bromoethylene	18.71	-1.82	0.01	-1.38	-1.50	-1.50	-0.52	15
C2H5Br	Bromoethane	-15.20	1.22	8.90	2.17	2.01	2.01	-0.03	15
C3H5Br	3-Bromopropene	10.90	0.18	3.15	0.31	-0.05	-0.05	-1.02	95
C3H7Br	1-Bromopropane	-20.50	1.44	10.64	2.30	1.90	1.90	0.17	15
C3H7Br	2-Bromopropane	-23.50	2.19	11.67	1.62	1.19	1.19	0.34	96
C6H5Br	Bromobenzene	25.20	0.99	-0.53	0.45	-0.67	-0.67	1.87	15
C10H7Br	1-Bromonaphthalene	41.66	2.58	-1.13	0.99	-1.75	-1.75	1.07	7
C10H7Br	2-Bromonaphthalene	41.97	1.28	-2.32	-0.22	-2.85	-2.85	0.00	7
C12H25Br	1-Bromo-dodecane	-64.50	-0.33	23.70	1.39	-1.25	-1.25	-0.76	7
C16H33Br	1-Bromo-hexadecane	-83.70	-1.54	29.10	0.58	-3.05	-3.05	-1.54	7
CNBr	Cyanogen bromide	43.30	-3.04	-8.24	-8.24	-0.54	-8.27	0.06	15
C2N2H3Br	3-Bromo-3-methyldiazirine	69.60	20.52	14.16	9.62	29.71	9.25	26.69	7
LiC15N3H15Br	Li(I)N3Br (JEPROL)	5.90	3.30	-7.48	-1.28	10.29	-7.63	-	9
LiC21N3H27Br	Li(I)N3Br (GAJYEV)	-41.90	-12.67	9.49	-14.97	-3.22	-25.49	-	9
C14N7H21Br	(MeCN)7.Br(-)	7.00	-0.72	42.25	23.79	12.36	9.55	49.37	7
BrO	Bromine oxide	30.06	2.39	-0.30	-0.30	39.34	-0.30	-1.80	93
HBrO	Hypobromous acid	-20.00	1.11	-1.56	-1.56	39.64	-1.57	0.01	97
C2H3BrO	Acetyl bromide	-45.60	0.47	5.75	1.03	3.72	0.83	2.77	15
C7H5BrO	Benzoyl bromide	-11.60	2.59	2.28	3.73	5.02	2.07	1.64	15
NBrO	Nitrosyl bromide	19.63	6.07	-19.72	-19.72	96.09	-19.73	-8.58	5
LiC8H20BrO4	Li(I)O4Br (CESJUF)	-254.70	11.25	24.07	5.92	1.38	0.38	-	9
LiH10BrO5	Li(+)(H2O)5.Br	-359.00	-18.06	7.69	-7.65	-6.30	-14.63	-	9
BrF	Bromine fluoride	-14.00	-10.18	-11.94	-11.94	-11.94	-11.94	-0.70	5
BBrF2	Bromodifluoroborane	-196.00	0.44	2.84	2.85	2.80	2.80	-	56
CHBrF2	Bromodifluoromethane	-101.60	4.17	5.81	5.82	5.78	5.78	4.08	7
C2H3BrF2	1-Bromo-1,1-difluoroethane	-113.36	-0.31	7.95	3.36	3.09	3.09	5.62	7
BrF3	Bromine trifluoride	-61.10	6.96	-7.81	-7.58	-7.81	-7.81	7.42	5
CBrF3	Bromotrifluoromethane	-155.10	0.53	4.89	4.90	4.84	4.84	2.60	5
C2H2BrF3	1-Bromo-2,2,2-trifluoroethane	-166.00	2.39	1.52	0.46	0.08	0.08	-0.27	7
BrF5	Bromine pentafluoride	-102.50	25.96	20.85	21.17	20.81	20.81	0.00	5
C6BrF5	Bromopentafluorobenzene	-191.30	3.23	0.57	1.93	0.15	0.15	9.04	7
NaBr	Sodium bromide	-34.20	-2.21	-3.38	-3.38	-3.38	-3.38	-	3
MgBr	Magnesium bromide	-8.40	49.03	5.68	5.68	5.68	5.68	-	5
MgC10H25BrO2	Mg(II)CBrO2 (EMGBRE10)	-192.60	-7.62	17.65	-6.92	-12.39	-13.35	-	9
SiBr	Silicon bromide	50.00	18.83	4.36	4.36	4.36	4.36	-	3
SiH3Br	Bromosilane	-15.30	-2.05	-2.26	-2.38	-2.44	-2.44	-	98
SiC3H9Br	Trimethylbromosilane	-70.00	4.71	18.41	5.38	4.10	4.09	-	15
Si4C9H21Br	SiC3Br (BRMSAD)	-140.10	-0.87	0.55	-14.78	-18.97	-18.97	-	9
PBr	Phosphorus bromide	43.00	3.16	-6.86	-6.86	-6.86	-6.86	-6.13	56
BrCl	Bromine chloride, cation	260.00	-6.12	-9.44	-9.44	-9.44	-9.44	-17.56	3
BrCl	Bromine chloride	3.50	5.86	1.28	1.28	1.27	1.27	-11.53	5
CH2BrCl	Bromochloromethane	-4.80	-3.12	1.47	0.04	-0.03	-0.03	-5.65	7
C2H4BrCl	1-Bromo-1-chloroethane	-19.40	0.52	7.83	2.95	2.65	2.65	-0.80	7
C9NH5BrClO	5-Chloro-8-bromo-8-hydroxyquinoline	-3.47	3.81	1.40	4.47	2.40	0.93	1.26	7
CBrCl3	Trichlorobromomethane	-9.30	0.01	5.75	5.76	5.52	5.52	-0.87	15
KBr	Potassium bromide	-43.04	6.24	-1.30	-1.30	-1.30	-1.30	-	3
KH10BrO5	K(+)(H2O)5.Br	-351.90	-21.54	11.84	-0.02	1.23	-6.92	-	9
CaHBrO	Calcium hydroxide bromide	-111.00	0.03	-0.10	-0.04	-0.09	-0.11	-	90
CaH10BrO5	Ca(++)(H2O)5.Br	-253.40	-11.95	13.81	-3.95	-2.24	-5.48	-	9
ZnC12N4H30Br	Zn(II)N4Br(+) (DAEAZN)	68.30	-9.33	23.13	-5.75	-11.14	-16.25	-	9
GaBr	Gallium bromide	-11.70	16.04	5.09	5.09	5.09	5.09	-	3
GeBr	Germanium bromide	56.30	-20.38	-13.84	-13.84	-13.84	-13.84	-	3
GeC3H9Br	Trimethylbromogermane	-53.10	14.68	30.46	16.26	14.80	14.79	-	91
GeC6NH12BrO3	GeO3Br (BUWCUR)	-162.90	-10.30	0.05	-5.94	-5.45	-9.52	-	9
GeC12H8BrO4	GeO4Br(-) (CUTLAE)	-226.60	1.37	6.72	10.92	9.44	6.61	-	9
GeC5NH12S2Br	GeC2S2Br (KADKOP)	-46.10	22.70	38.12	20.90	17.80	17.79	-	9
C12AsH10Br	As(III)C2Br (BROPAR)	55.00	5.44	-4.46	-0.82	-4.29	-4.30	-	9
C5AsNH10S2Br	As(III)BrS2(+) (EDTCAS)	146.00	4.77	14.98	3.52	0.74	0.74	-	9
C6H15SeBr	Et3SeBr	-30.10	6.91	19.58	1.72	-1.10	-1.11	-	9
Br2	Bromine, cation (Br2(+))	253.50	-5.02	-7.03	-7.03	-7.03	-7.03	-12.93	93
Br2	Bromine	7.40	1.07	-4.90	-4.90	-4.91	-4.91	-10.19	5
Li2Br2	Lithium bromide, dimer	-119.70	7.16	9.78	9.80	9.53	9.53	-	5
BeBr2	Beryllium dibromide	-54.80	19.79	-3.28	-3.24	-3.61	-3.61	-	5
BHBr2	Dibromoborane (1)	-25.00	-3.00	-0.67	-0.65	-0.77	-0.77	-	7
CH2Br2	Dibromomethane	-3.53	4.32	7.81	6.33	6.24	6.24	3.09	99
C2H4Br2	1,1-Dibromoethane	-9.80	2.09	7.23	2.34	2.00	2.01	0.21	7
C4H8Br2	1,4-Dibromobutane	-20.55	1.37	6.96	1.11	0.24	0.24	-1.78	7
Li2C12N4H32Br2	Li(I)2Br2N4 (SAJVEE01)	-178.60	0.98	38.85	0.69	-5.64	-9.00	-	9
CBr2O	Carbonyl bromide	-20.10	-7.35	-5.62	-5.62	0.23	-5.72	-5.22	15
BeC8H20Br2O2	Be(II)O2Br2 (QQQDPY01)	-224.40	9.60	27.36	6.03	5.40	0.22	-	9
Li2C12H24Br2O4	Li(I)2Br2O4 (DECXEO01)	-388.50	-10.21	28.98	-1.63	-5.84	-10.07	-	9
BBr2F	Dibromofluoroborane	-123.00	0.59	5.16	5.17	5.02	5.02	-	7
C2Br2F4	1,2-Dibromotetrafluoroethane	-189.00	-4.27	4.10	4.51	3.69	3.65	5.85	96
Na2Br2	Sodium bromide, dimer	-116.24	-5.06	1.60	1.67	1.27	1.28	-	7
MgBr2	Magnesium dibromide	-72.40	21.93	3.38	3.55	3.31	3.31	-	5
MgC8H20Br2O2	Mg(II)O2Br2 (MGBEET)	-238.20	6.11	14.58	-6.57	-11.46	-12.81	-	9
MgC10H22Br2O5	Mg(II)O5Br2 (GUPJAC)	-329.40	-3.16	-4.94	-15.58	-17.58	-24.41	-	9
SiBr2	Silicon dibromide	-9.60	-1.16	0.97	1.11	0.72	0.72	-	74
SiH2Br2	Dibromosilane	-43.20	-2.57	-1.39	-1.31	-1.67	-1.68	-	74
Si2C2H8Br2	SiH2CBr (ZUHPIB)	-64.10	4.75	4.18	2.49	1.27	1.27	-	9
SBr2	Sulfur dibromide	-3.00	11.95	0.02	0.03	-0.16	-0.16	3.88	82
S2Br2	Dibromine disulfide	7.40	0.84	-8.79	-8.60	-9.18	-9.18	-4.97	82
K2Br2	Potassium bromide, dimer	-129.20	15.89	3.12	3.26	3.10	3.10	-	7
CaBr2	Calcium dibromide	-92.00	24.21	6.37	6.48	6.34	6.34	-	7
CaC12N2H18Br2O	Ca(II)N2O2Br2 (TAPKEA)	-211.40	0.33	13.35	2.32	15.40	-4.76	-	9
ZnC5N2H14Br2	Zn(II)N2Br2 (CAHGIB)	-100.20	16.59	18.18	2.55	6.21	-1.18	-	9
ZnH4Br2O2	Zn(II)O2Br2 (CARYUP)	-171.20	11.03	1.71	-4.47	-2.76	-5.55	-	9
GeBr2	Germanium dibromide	-15.00	2.96	13.48	13.51	13.22	13.21	-	3
C14As2H14Br2	As(V)C2Br3 (DMEASB)	78.30	4.60	4.96	2.26	-4.89	-4.90	-	9
SeBr2	Selenium dibromide	-5.00	-0.45	0.02	0.04	-0.20	-0.20	-	82
BBr3	Boron tribromide	-49.10	-4.61	-0.68	-0.67	-0.97	-0.97	-	8
CHBr3	Bromoform	4.40	5.09	7.98	7.99	7.77	7.77	3.92	99
C2H3Br3	1,1,1-Tribromoethane	-1.10	0.77	5.81	1.16	0.59	0.59	-0.97	7
C6NH4Br3	2,4,6-Tribromoaniline	38.00	-4.83	-16.17	-16.17	-8.94	-18.77	-9.84	7
AlBr3	Aluminum tribromide	-98.10	0.81	-2.29	-2.15	-3.29	-3.29	-	5
SiHBr3	Tribromosilane	-72.50	-1.61	0.16	0.29	-0.49	-0.50	-	98
PBr3	Phosphorus tribromide	-34.90	-0.26	-12.08	-12.05	-12.59	-12.59	28.65	5
PBr3O	Phosphorus oxybromide	-97.00	-1.88	3.01	3.08	5.99	2.46	66.32	5
PSBr3	Phosphorus thiobromide	-67.20	20.80	11.48	11.56	10.62	10.61	94.54	5
AsBr3	Arsenic tribromide	-31.57	-7.35	1.84	1.91	1.10	1.09	-	82
C6AsH4Br3	As(III)CBr2 (FAFWAK)	14.60	-1.10	-2.50	-0.27	-2.86	-2.89	-	9
Mg2Br4	Magnesium dibromide, dimer	-183.50	40.31	12.33	13.17	11.74	11.74	-	5
Al2C4N2H12Br4	Al(III)Br2N2 (BRMAAL)	-225.70	79.53	12.57	-1.99	3.23	-7.87	-	9
SiBr4	Silicon tetrabromide	-99.30	-4.23	0.28	0.36	-0.92	-0.92	-	3
ZnBr4	Zn(II)Br4(2-) (BEYNUO)	-155.10	21.28	1.68	2.50	0.17	0.17	-	9
GaBr4	Ga(III)Br4(-) (AGOGAE)	-188.50	-0.79	-7.34	-7.08	-9.29	-9.30	-	9
Ga2C10N2H10Br4	Ga(III)2N2Br4 (BAWVEA)	-93.20	-0.17	-2.22	3.44	12.12	-2.58	-	9
GeBr4	Germanium tetrabromide	-71.70	13.39	13.92	14.08	12.23	12.22	-	3
GeC14N2H18Br4	GeN2Br4 (BOMQOJ)	-60.80	-12.91	-5.43	-17.81	22.92	-27.55	-	9
C2Br6	Hexabromoethane	31.80	-7.82	-3.45	-2.86	-5.04	-5.05	-11.32	7
Al2Br6	Aluminum tribromide dimer	-224.00	20.98	0.29	1.48	-2.62	-2.63	-	5
Ge2C3H4Br6O2	Ge2Br6C (COJLOC)	-173.20	-11.77	-9.63	-7.14	-12.00	-13.39	-	9
SeBr6	SeBr6(=)	-118.90	17.20	-0.68	-0.14	-2.83	-2.85	-	9
As2Br8	As(III)Br5(2-) (CODDEE)	-207.60	-28.59	-1.62	-0.05	-5.47	-5.51	-	9
Rb	Rubidium, cation	115.90	-1.27	-12.44	-12.44	-12.44	-12.44	-	4
Rb	Rubidium, atom	19.60	0.00	0.00	0.00	0.00	0.00	-	1
RbCH3	Methyl rubidium	23.70	-10.76	-5.33	-10.77	-10.77	-10.77	-	9
RbBO2	RbBO2	-160.70	7.88	4.37	4.42	4.41	4.41	-	3
RbF	Rubidium fluoride	-79.20	-14.39	-22.14	-22.14	-22.14	-22.14	-	3
RbCl	Rubidium chloride, cation	142.80	-2.27	-15.34	-15.33	-15.33	-15.33	-	3
RbCl	Rubidium chloride	-54.70	2.01	-6.56	-6.56	-6.56	-6.56	-	3
RbBr	Rubidium bromide, cation	140.80	-9.12	-17.51	-17.50	-17.50	-17.50	-	3
RbBr	Rubidium bromide	-43.70	-1.27	-7.10	-7.09	-7.09	-7.09	-	3
Rb2	Rubidium, dimer	27.10	-23.64	-16.67	-16.67	-16.67	-16.67	-	5
Rb2F2	Rubidium fluoride, dimer	-200.70	-12.54	-38.23	-38.21	-38.22	-38.22	-	9
Rb2Cl2	Rubidium chloride, dimer	-149.00	6.14	-17.94	-17.78	-18.01	-18.01	-	9
Rb2Br2	Rubidium bromide, dimer	-129.60	-4.73	-14.06	-13.90	-14.28	-14.28	-	9
Sr	Strontium, dication	427.90	-45.40	-14.03	-14.03	-14.03	-14.03	-	3
Sr	Strontium, cation	170.40	-34.49	3.00	3.00	3.00	3.00	-	4
Sr	Strontium, atom	39.10	0.00	0.00	0.00	0.00	0.00	-	1
SrC2H6	Dimethyl strontium	28.40	5.28	-7.12	-17.15	-17.20	-17.20	-	9
SrC28N2H32	Sr(II)(Cp)2N2 (TEYYEB)	22.30	29.74	33.78	22.99	9.23	9.15	-	9
SrC22N4H42	Sr(II)N4 (WAGCIR)	-76.60	-1.07	38.09	-18.65	-31.03	-31.11	-	9
SrC8N8H32	Sr(II)N8(2+) (TAQNAA)	165.60	43.69	21.15	3.91	-4.82	-4.53	-	9
SrO	Strontium oxide	-3.20	3.37	1.24	1.24	1.24	1.24	-	5
SrH2O2	Strontium di-hydroxide	-142.40	-37.32	10.11	10.15	10.11	10.11	-	5
SrH12O6	Sr(II)(H2O)6	-87.10	-59.99	37.62	16.20	14.20	14.18	-	9
SrC12N2H30O6	Sr(II)O6N2(2+) (SUTZIQ)	-64.00	-34.19	-2.52	-13.30	-23.20	-21.86	-	9
SrH16O8	Sr(II)O8(2+) (POXKOC)	-212.70	-72.86	22.64	-0.96	-5.50	-2.16	-	9
SrC12N6H36O9	Sr(II)O9(2+) (WAZFUY)	-217.70	-79.66	-4.59	-19.08	-43.75	-46.17	-	9
SrC10H30O10	Sr(II)O8(2+) (NASYEL)	-276.80	-54.08	-2.00	-0.70	-16.24	-14.44	-	9
SrF	Strontium fluoride	-69.00	-18.29	-1.60	-1.60	-1.60	-1.60	-	3
SrH10O5F	Sr(II)(H2O)5.F	-298.60	-51.29	18.53	0.14	-1.48	-0.91	-	9
SrF2	Strontium difluoride	-182.70	-25.84	-1.48	-1.46	-1.48	-1.48	-	3
SrH8O4F2	cis-Sr(II)(H2O)4.F2	-455.70	-23.89	20.72	9.87	7.82	4.75	-	9
SrC20H16O8F12	Sr(II)O8(2-) (RIZHAJ)	-1130.80	-68.15	-10.62	-16.50	-27.48	-29.80	-	9
SrS	Strontium sulfide	25.86	-17.20	0.73	0.73	0.73	0.73	-	5
SrC28H42S2O4	Sr(II)O4S2 (YUGMOC)a	-233.00	-27.22	-5.05	-12.28	-28.37	-29.29	-	9
SrC10N2H20S2O6	Sr(II)O6N2 (FUYDAE)	-314.10	-28.91	13.68	8.28	-0.16	-3.56	-	9
SrCl	Strontium chloride	-30.21	-4.50	-7.48	-7.48	-7.48	-7.48	-	3
SrH10ClO5	Sr(II)(H2O)5.Cl	-265.30	-52.43	16.08	-1.47	-0.76	-3.18	-	9
SrCl2	Strontium dichloride, cation	109.00	20.29	13.31	13.36	13.30	13.30	-	3
SrCl2	Strontium dichloride	-116.10	6.99	0.68	0.74	0.67	0.68	-	3
SrH8Cl2O4	cis-Sr(II)(H2O)4.Cl2	-378.00	-40.47	2.78	-11.77	-9.64	-13.04	-	9
SrBr	Strontium monobromide	-21.30	-13.85	-11.23	-11.23	-11.23	-11.23	-	5
SrH10BrO5	Sr(II)(H2O)5.Br	-254.60	-51.31	13.34	-2.95	-2.47	-4.40	-	9
SrBr2	Strontium dibromide	-97.30	-3.79	-0.16	-0.09	-0.18	-0.18	-	5
SrC25N5H25Br2	Sr(II)N5Br2 (TANWAG)	-18.80	15.77	-1.82	13.38	-0.25	-2.54	-	9
SrH8Br2O4	cis-Sr(II)(H2O)4.Br2	-357.50	-40.04	-0.23	-11.86	-11.20	-13.75	-	9
Cd	Cadmium, cation	234.10	5.31	-23.62	-23.62	-23.62	-23.62	-	4
Cd	Cadmium 1P(u) 5s(1)5p(1)	124.90	11.50	1.77	1.77	1.77	1.77	-	7
Cd	Cadmium 3P(u) 5s(1)5p(1)	89.30	1.81	-0.69	-0.69	-0.69	-0.69	-	7
Cd	Cadmium, atom	26.72	-5.88	-1.49	-1.49	-1.49	-1.49	-	1
CdCH3	Methyl cadmium	49.90	-9.65	8.26	3.50	3.50	3.50	-	7
CdC2H6	Dimethyl cadmium, cation	223.20	10.05	-5.90	-14.68	-14.75	-14.75	-	3
CdC2H6	Dimethyl cadmium	25.80	1.88	10.87	0.75	0.66	0.65	-	15
CdC4H10	Diethyl cadmium	25.50	0.80	12.56	-0.53	-0.76	-0.76	-	15
CdC8N2H22	Cd(II)N2C2 (LAJMOY)	15.80	-0.80	29.72	2.66	-1.64	-1.65	-	9
CdC3N3	Cd(II)(CN)3(-)	67.40	6.69	-2.19	-1.67	-2.12	-2.12	-	9
CdC4N4	Cd(II)(CN)4(=)	118.90	-1.03	3.60	4.67	3.74	3.74	-	9
CdN6H18	Cd(II)(NH3)6	243.90	31.86	48.28	0.56	-3.74	-3.75	-	9
CdC6N6H24	Cd(II)(en)3	271.40	33.23	22.15	1.73	-4.46	-4.52	-	9
CdC6N6H24	Cd(II)N6(2+) (ENCDSS)	271.30	32.77	21.84	1.55	-4.70	-4.76	-	9
CdH2O2	Cd(II)(OH)2	-60.10	23.35	4.16	4.26	4.16	4.16	-	9
CdH12O6	Cd(II)(H2O)6	26.00	-10.90	26.96	7.05	4.68	4.66	-	9
CdC6N2H16O6	Cd(II)O4N2 (BUNVUB10)	-308.60	-12.43	2.36	-6.46	-15.68	-14.78	-	9
CdC10N2H12O8	Cd(II)(EDTA)(=)	-386.10	-5.98	0.83	-0.45	-6.61	-6.65	-	9
CdCH3F	Methyl cadmium fluoride	-43.60	19.60	9.47	4.57	4.52	4.52	-	9
CdF4	Cd(II)F4(=)	-243.70	-0.78	-0.31	0.00	-0.41	-0.41	-	9
CdSi4C12N2H36	Cd[N(SiMe3)2]2	-187.00	0.22	44.55	-1.00	-7.42	-7.44	-	7
CdC2H6S2	Cd(CH3S)2	-5.40	5.62	19.00	10.04	9.81	9.80	-	9
CdC6N6H16S2	Cd(II)N6 (CDENIC)	12.90	5.09	13.36	2.94	-2.96	-2.97	-	9
CdC3H9S3	[Cd(CH3S)3](-)	-71.20	-9.97	6.76	-5.36	-6.87	-6.76	-	9
CdCH3Cl	Methyl cadmium chloride	-16.90	9.09	8.17	3.24	3.12	3.11	-	9
CdC10N2H10Cl2	Cd(II)N2Cl2 (CDPYCL)	-22.70	3.97	-1.13	3.05	-0.87	-0.93	-	9
CdC2N4H8S2Cl2	Cd(II)S2Cl2 (CTURCD)	-77.80	2.65	11.44	3.23	0.34	-3.41	-	9
CdC2N8H12S2Cl2	Cd(II)S2N2Cl2 (TCHZCD)	34.40	-10.87	-27.98	-23.27	-29.61	-32.46	-	9
CdCl4	Cd(II)Cl4(=)	-179.60	5.37	-0.35	0.58	-0.84	-0.84	-	9
CdH10BrO5	Cd(II)Br.5(H2O)	-161.30	-29.17	5.79	-6.92	-7.41	-9.73	-	9
CdC2N4H8S2Br2	Cd(II)S2Br2 (PEKSUT)	-60.00	10.14	-1.56	-5.65	19.14	-7.05	-	9
CdBr4	Cd(II)Br4(2-) (MAMCDB)	-153.10	5.72	-0.24	0.81	-0.69	-0.71	-	9
CdBr4	Cd(II)Br4(=)	-153.20	5.82	-0.14	0.91	-0.59	-0.61	-	9
Cd2C7N7	[Cd(II)2(CN)7](3-)	244.60	-8.81	-4.87	-2.41	-4.41	-4.41	-	9
In	Indium (+++)	1272.00	3.37	-0.87	-0.87	-0.87	-0.87	-	3
In	Indium, dication	624.00	-6.29	-6.39	-6.39	-6.39	-6.39	-	3
In	Indium, cation	187.30	9.86	5.24	5.24	5.24	5.24	-	3
In	Indium, atom	58.00	-8.48	0.00	0.00	0.00	0.00	-	1
InH	Indium hydride	51.50	11.14	4.38	4.38	4.38	4.38	-	41
InC2H6	In(III)C2(+) (DMINBR)	183.00	37.76	24.96	15.37	15.28	15.28	-	9
InC3H9	In(III)C3 (TRMEIN)	18.30	17.20	19.12	4.15	3.52	3.52	-	9
InC3H9	Trimethyl indium	40.80	-5.29	-3.38	-18.34	-18.97	-18.97	-	15
InC4H12	In(III)C4(-) (CMEIND)	-11.60	9.78	26.34	7.54	6.14	6.14	-	9
InN6H18	In(III)(NH3)6	557.20	4.23	41.99	-3.90	-8.21	-8.21	-	9
InO	Indium oxide	34.60	2.10	8.17	8.17	8.17	8.17	-	9
InHO	Indium hydroxide	-18.90	-3.87	-12.18	-12.18	-12.18	-12.18	-	3
InH3O3	Indium tri-hydroxide	-123.70	7.03	0.44	0.77	0.41	0.41	-	9
InH12O6	In(III)(H2O)6	382.70	-1.06	14.64	-2.28	-4.87	-4.87	-	9
InC15H21O6	In(III)O6 (ACACIN)	-309.60	14.14	17.95	-5.35	-11.18	-11.20	-	9
InC18H12O6	In(III)(pc)3(3-)	-153.10	15.96	-19.47	-13.48	-18.99	-19.01	-	9
InC16N2H17O6	In(III)N2O6 (BPACIN)	-285.00	36.93	34.55	28.03	19.48	19.46	-	9
InC10N2H12O8	Indium(III)(EDTA)	-421.80	22.00	-4.10	-5.49	-12.62	-12.62	-	9
InC6O12	In(III)(Ox)3(3-)	-532.50	30.02	-7.97	-4.88	-7.72	-7.73	-	9
InF	Indium fluoride	-48.60	1.64	-2.81	-2.81	-2.81	-2.81	-	41
InC2H6F2	In(III)F2C2(-) (CUPRIO)	-183.50	4.26	11.71	2.41	1.64	1.64	-	9
InF3	Indium trifluoride	-177.50	2.57	-0.06	0.11	-0.11	-0.11	-	9
InF6	In(III)F6(3-) (LORCIE)	-271.50	12.38	-13.57	-12.72	-13.51	-13.51	-	9
InS	Indium(II) sulfide	56.90	16.92	-7.73	-7.73	-7.73	-7.73	-	3
InCH3SF2	InF2(CH3S)	-134.00	5.53	15.44	10.81	10.41	10.41	-	9
InC2H6SF2	InF2(Me2S)(+)	51.40	-13.58	1.61	-7.96	-8.67	-8.68	-	9
InCl	Indium chloride, cation	202.90	-6.80	-17.29	-17.29	-17.29	-17.29	-	3
InCl	Indium chloride	-18.00	6.91	-0.68	-0.68	-0.68	-0.68	-	41
InC10N2H22S2Cl	In(III)S2N2Cl (TUPBAH)	-90.10	-3.24	8.48	-13.00	-17.80	-17.97	-	9
InC2H6Cl2	In(III)C2Cl2(-) (AQIFEL)	-127.40	10.02	10.79	1.96	0.40	0.40	-	9
InC17N2H15Cl2O	In(III)Cl2O2N2 (CAKCAS)	-121.10	15.11	11.68	19.17	11.48	11.25	-	9
InCl3	Indium trichloride	-89.40	23.06	6.32	6.76	5.97	5.97	-	3
InCl6	In(III)Cl6(3-) (FUVCAA)	-149.50	-16.46	-27.31	-26.50	-29.85	-29.86	-	9
InSe	Indium selenide	56.00	2.19	0.04	0.04	0.04	0.04	-	82
InBr	Indium bromide	-13.60	10.57	5.70	5.70	5.70	5.70	-	41
InC2H6Br2	In(III)C2Br2(-) (MASMBI)	-110.00	9.96	7.30	-1.47	-3.21	-3.22	-	9
InBr3	Indium tribromide	-67.40	22.19	9.65	10.12	9.05	9.05	-	3
InC6N2H14SBr3	In(III)CBr3 (PETNUX)	-63.50	5.08	6.14	-10.28	-7.48	-17.04	-	9
InBr3Cl	In(((I)ClBr3(-) (BUPNAB)	-191.10	5.81	-6.60	-5.89	-8.12	-8.12	-	9
In2	Indium, dimer	91.00	3.65	-9.42	-9.42	-9.42	-9.42	-	3
In2C8N2H24	In(III)C2N2 (AMDMIN)	4.40	-5.33	30.68	-3.15	-8.18	-8.29	-	9
In2F6	Indium trifluoride, dimer	-399.80	-6.93	8.38	9.14	8.40	8.40	-	9
In2S	Indium(I) sulfide	15.10	0.34	13.29	13.34	13.34	13.34	-	3
In2Cl3	Diindium trichloride	-103.60	-0.68	-13.58	-13.18	-13.91	-13.93	-	3
In2Cl6	Indium trichloride, dimer	-203.50	23.70	2.42	4.30	1.31	1.31	-	9
In2Br6	Indium tribromide, dimer	-157.80	25.03	1.12	3.07	-1.17	-1.19	-	9
Sn	Tin, cation	241.50	-37.40	-4.74	-4.74	-4.74	-4.74	-	4
Sn	Tin, atom	72.20	0.00	0.00	0.00	0.00	0.00	-	1
SnH	Tin hydride	49.00	13.34	19.08	19.08	19.08	19.08	-	100
SnH4	Tin tetrahydride (stannane)	38.90	5.71	3.83	3.97	3.95	3.95	-	3
SnC2H8	Dimethylstannane	21.00	-4.01	10.72	0.78	0.30	0.30	-	3
SnC3H10	Trimethyltin hydride	5.00	1.54	19.03	3.88	2.97	2.97	-	3
SnC4H12	Diethyltin dihydride	11.00	3.71	15.39	2.18	1.41	1.41	-	3
SnC4H12	Tetramethyltin	-4.50	2.56	18.77	-1.25	-2.72	-2.72	-	3
SnC5H14	Ethyltrimethyltin	-7.00	3.51	19.03	-2.32	-4.10	-4.10	-	33
SnC6H16	Propyltrimethyltin	-11.20	2.77	19.56	-3.28	-5.23	-5.23	-	33
SnC7H18	t-Butyltrimethyltin	-16.00	6.78	23.03	-5.39	-8.27	-8.28	-	33
SnC8H20	Tetraethyltin	-10.90	2.43	15.37	-9.52	-12.57	-12.58	-	3
SnC9H14	Phenyltrimethylstannane	26.70	5.70	14.55	1.38	-1.32	-1.32	-	33
SnC24H20	Tetraphenyltin	114.39	18.77	6.27	14.78	6.51	6.49	-	15
SnC26H20	Triphenyl phenylethynyl tin	176.10	3.00	-1.77	5.94	-1.66	-1.72	-	7
SnC5NH15	Dimethylaminetrimethyltin	-4.30	10.85	23.66	-0.24	-2.39	-2.39	-	91
SnC10NH25	Sn(Et)3(NEt2)	-37.50	24.68	39.74	8.71	3.85	3.84	-	7
SnC12N4H20	Sn(IV)N4C (WAYYOK)	74.30	1.57	-5.85	-10.23	-16.46	-16.47	-	9
SnC22N4H22	Sn(II)N4 (VURFUJ)	115.40	-25.21	-6.92	-18.99	-28.96	-28.92	-	9
SnC6N6H24	Sn(IV)(En)3	995.10	10.26	44.23	22.18	15.83	15.82	-	9
SnO	Tin oxide	3.61	14.35	-7.69	-7.69	-7.69	-7.69	-	3
SnC4H12O4	Tin tetramethoxide	-162.40	2.57	11.05	-5.27	-7.08	-7.08	-	9
SnC12H20O4	Sn(IV)O4C2 (ACDMSN)	-193.60	5.00	11.96	-12.63	-17.50	-17.51	-	9
SnH9O6	Sn(IV)(H2O)3(OH)3	-150.40	-24.73	-3.31	-11.93	-14.81	-13.57	-	9
SnH10O6	Sn(IV)(H2O)4(OH)2	93.10	-27.30	0.81	-11.27	-13.47	-13.07	-	9
SnH12O6	Sn(IV)(H2O)6	907.20	-59.94	-6.01	-22.40	-24.95	-24.95	-	9
SnC8H12O8	Sn(IV)O8 (ACETSN01)	-424.10	45.35	47.20	32.14	28.13	28.12	-	9
SnF	Tin fluoride	-9.00	-25.02	-7.37	-7.37	-7.37	-7.37	-	100
SnC10N4H26F	Sn(IV)N4CF(+) (ROCVAG)	51.40	27.69	23.74	-0.45	-8.07	-8.10	-	9
SnF2	Tin difluoride	-116.00	17.35	2.37	2.44	2.38	2.38	-	100
SnC2H6F2	Dimethyltin difluoride	-139.50	8.75	10.86	0.82	0.04	0.04	-	9
SnF4	Tetrafluorostannane	-243.60	10.36	-7.43	-7.01	-7.49	-7.49	-	9
SnF6	Sn(IV)F6(2-) (JOZXIF)	-436.40	38.56	1.91	2.70	1.98	1.98	-	9
SnS	Tin sulfide	28.50	14.96	5.53	5.53	5.53	5.53	-	3
SnC4H12S	Sn(CH3S)(Me3)	-16.10	-0.64	17.66	-1.50	-3.30	-3.30	-	9
SnC6H12S4O2	Sn(IV)S2C2 (ACELID)	-73.90	15.85	17.45	2.45	-1.28	-1.31	-	9
SnCl	Tin chloride	16.00	-17.12	-2.98	-2.98	-2.98	-2.98	-	100
SnC3H9Cl	Trimethyltin chloride	-46.40	10.47	22.18	7.45	5.95	5.95	-	91
SnC6H15Cl	Triethyltin chloride	-46.20	5.06	14.26	-4.26	-6.93	-6.93	-	33
SnC14H12S4Cl	Sn(IV)S4Cl(-) (BTHSNA10)	-73.90	-33.04	-21.71	-26.67	-32.78	-32.81	-	9
SnCl2	Tin dichloride	-56.40	25.01	11.53	11.57	11.33	11.33	-	100
SnC2H6Cl2	Dimethyltin dichloride	-71.00	7.28	13.75	4.29	2.71	2.71	-	101
SnC3H9Cl2	Sn(IV)Cl2C3(-) (BEPFIL)	-125.90	3.39	13.97	0.43	-1.40	-1.41	-	9
SnC22N4H22Cl2	Sn(IV)N4Cl2 (WATTIU)	45.10	-26.57	-1.14	-10.92	-24.79	-25.02	-	9
SnC12H12Cl2O	Sn(IV)C2Cl2O (ADIDUM)	-54.70	-1.07	-5.82	-5.19	-8.25	-10.15	-	9
SnC8H14Cl2O4	Sn(IV)O2C2Cl2 (BCMESN)	-255.90	18.09	15.18	4.83	0.12	0.01	-	9
SnC10H14Cl2O4	Sn(IV)O4Cl2 (ACCLTI)	-258.50	-6.69	11.61	-3.00	-6.94	-8.34	-	9
SnCN2H4SCl2	Sn(II)SCl2 (CAPWEV)	-64.10	-0.70	1.81	-1.25	-3.05	-3.06	-	9
SnC6H10S4Cl2O2	Sn(IV)S4Cl2 (CIHDEC)	-153.80	14.73	25.83	16.03	11.09	11.08	-	9
SnCl3	Sn(II)Cl3(-) (BITXUX)	-157.30	5.33	-1.71	-1.49	-2.35	-2.35	-	9
SnCH3Cl3	Methyltin trichloride	-99.80	13.19	14.47	10.12	8.44	8.44	-	33
SnC2H5Cl3	Ethyltin trichloride	-102.00	13.48	13.42	7.72	5.66	5.66	-	33
SnCl4	Tin tetrachloride	-112.70	7.31	3.44	3.98	2.20	2.20	-	3
SnC12H10Cl4	Sn(IV)Cl4C2(2-) (ARAWAR)	-105.10	-7.25	-8.30	-3.40	-9.66	-9.67	-	9
SnH4Cl4O2	Sn(IV)O2Cl4 (CIMWIE)	-229.20	-7.29	-7.71	-13.84	-6.17	-16.29	-	9
SnCl6	Sn(IV)Cl6(2-) (AMCLSN10)	-241.70	-11.20	1.66	2.30	-0.59	-0.61	-	9
SnGeC6H18	GeMe3-SnMe3	-39.70	4.73	36.70	8.38	6.15	6.14	-	91
SnSe	Tin selenide	28.90	-3.92	-1.45	-1.45	-1.45	-1.45	-	82
SnBr	Tin bromide	24.00	-6.77	2.49	2.49	2.49	2.49	-	100
SnC3H9Br	Trimethyltin bromide	-33.60	8.20	21.25	6.66	5.03	5.03	-	102
SnC12H27Br	Tri-n-butyltin bromide	-65.70	4.59	23.36	-3.79	-8.09	-8.10	-	15
SnBr2	Tin dibromide	-29.00	14.35	8.47	8.51	8.17	8.16	-	100
SnC2H6Br2	Dimethyltin dibromide	-52.60	7.38	17.29	7.97	6.11	6.11	-	9
SnC6H10S4Br2O2	Sn(IV)S4Br2 (CARSNA)	-103.00	-17.81	-2.23	-11.97	-17.39	-17.40	-	9
SnBr3	Sn(II)Br3(-) (BITYAE)	-130.90	10.86	2.10	2.26	1.08	1.08	-	9
SnBr4	Tin tetrabromide	-75.20	-0.88	1.84	2.27	-0.19	-0.19	-	3
SnBr6	Sn(IV)Br6(2-) (BUJPUR)	-185.50	-5.84	-5.47	-4.83	-8.96	-8.99	-	9
Sn2C6H18	Hexamethylditin	-6.40	-16.64	29.87	1.26	-0.99	-1.00	-	7
Sn2C36H30	Hexaphenyldistannane	204.30	-39.11	-29.48	-12.90	-27.50	-27.58	-	7
Sn2C36H30O	(C6H5)3Sn-O-Sn(c6h5)3	147.90	-14.01	-5.79	10.43	-3.09	-3.60	-	7
Sn2C9H24SCl2O	Sn(IV)C3OCl (ACEYIQ)	-102.60	0.54	26.01	-6.89	-14.24	-13.90	-	9
Sb	Antimony, dication	646.00	507.82	-12.13	-12.13	-12.13	-12.13	-	3
Sb	Antimony, cation	262.40	14.44	-11.96	-11.96	-11.96	-11.96	-	4
Sb	Antimony, atom	63.20	0.00	0.00	0.00	0.00	0.00	-	82
SbH3	Stibine	34.70	3.89	-8.75	-8.81	-8.82	-8.82	-	3
C3SbH9	Trimethyl stibine	5.00	0.13	19.15	2.16	1.44	1.44	-	9
C3SbH9	Trimethylstibine	7.70	-2.56	16.45	-0.54	-1.26	-1.26	-	33
C4SbH12	Sb(V)C4(+) (BOHSIA)	145.10	2.10	29.37	5.02	3.66	3.66	-	9
C6SbH15	Triethylstibine	10.40	-2.90	13.16	-7.62	-9.01	-9.01	-	33
C18SbH15	Triphenylstibine	104.10	-1.82	-17.19	-11.91	-17.08	-17.11	-	33
SbN	Antimony nitride	63.70	15.73	-4.72	-4.72	-4.72	-4.72	-	3
C3SbNH6	Sb(III)C3 (AFUTAW)	52.40	-8.34	13.41	2.13	1.49	1.49	-	9
SbO	Antimony oxide	47.70	-10.85	-13.98	-13.98	-13.98	-13.98	-	3
C3SbH13O2	[Sb(V)Me3.2(H2O)](2+)	306.20	7.02	32.91	7.53	5.76	5.76	-	9
C3SbH9O3	Sb(III)O3 (FEPWUS)	-113.40	-2.07	17.49	5.47	4.14	4.13	-	9
SbH6O6	Sb(OH)6(-)	-307.70	4.12	-10.23	-8.65	-9.98	-9.98	-	9
SbF	Antimony fluoride	-11.30	32.48	2.99	2.99	2.99	2.99	-	3
C2SbH6F	Dimethyl antimony fluoride	-57.70	-2.65	11.68	0.28	-0.18	-0.18	-	9
C3SbH9F2	Sb(V)C3F2 (TRSBDF)	-134.40	-1.15	23.83	7.11	5.99	5.99	-	9
SbF3	Sb(III)F3 (UREAAF)	-181.00	-3.09	15.74	15.93	15.76	15.76	-	9
SbF4	SbF4(+)	33.90	2.05	-1.13	-0.70	-1.18	-1.18	-	9
SbF4	Sb(III)F4(-) (NAMTEB)	-310.90	-16.76	0.15	0.29	0.11	0.11	-	9
SbF6	Sb(V)F6(-) (COSHAT)	-448.10	1.25	-4.31	-3.81	-4.30	-4.30	-	9
SbF6	SbF6(-)	-452.10	5.25	-0.31	0.20	-0.30	-0.30	-	9
SbCl	Antimony chloride	-6.20	38.94	10.48	10.48	10.48	10.48	-	3
C2SbH6Cl	Dimethyl antimony chloride	-23.10	-2.46	11.10	-0.11	-0.81	-0.81	-	9
C4SbH10Cl	Diethyl antimony chloride	-30.10	6.43	18.05	4.34	3.19	3.19	-	9
SbClO	Antimony oxychloride	-25.50	7.45	21.12	21.16	21.25	21.08	-	3
C2SbH4S2Cl	Sb(III)S2Cl (CLSSBP10)	-30.60	3.42	2.13	-0.46	-1.48	-1.48	-	9
SbCl2	Antimony dichloride	-18.50	-4.07	-17.31	-17.27	-17.50	-17.51	-	3
SbCl3	Antimony trichloride	-75.00	4.84	4.82	4.93	4.24	4.24	-	3
SbCl4	SbCl4(+)	128.00	13.52	1.60	2.04	0.31	0.31	-	9
SbCl5	Antimony pentachloride	-94.20	26.89	22.46	23.07	22.23	22.22	-	3
SbCl5	Sb(III)Cl5(2-) (BPCLSB)	-180.60	-22.01	-0.66	-0.24	-2.03	-2.05	-	9
C2SbH6SCl5O	Sb(V)Cl5O (CURDUO)	-146.60	-18.60	-4.81	-12.11	-13.17	-16.44	-	9
SbCl6	Sb(V)Cl6(-) (ACCLSB20)	-213.70	-5.50	-1.47	-0.96	-3.18	-3.19	-	9
SbCl6	SbCl6(-)	-216.40	-2.80	1.23	1.73	-0.48	-0.50	-	9
C6SbH5Br2	Sb(III)CBr2 (KUTXUS)	6.00	1.29	-6.10	-4.38	-6.54	-6.55	-	9
SbBr3	Antimony tribromide	-46.50	7.76	5.26	5.39	4.32	4.30	-	3
SbBr3	Sb(III)Br3 (DEJYEW)	-45.20	6.46	3.97	4.09	3.01	3.01	-	9
C6SbH5Br4	Sb(III)CBr4(2-) (BIMKIR)	-86.60	-10.04	-10.27	-7.64	-12.16	-12.16	-	9
SbBr5	Sb(III)Br5(2-) (CLPYSB)	-142.70	-7.05	-2.41	-1.92	-4.81	-4.83	-	9
C6SbH5Br5	Sb(V)CBr5(-) (JINMIC)	-104.20	-1.66	-3.55	-0.81	-6.13	-6.17	-	9
SbBr6	Sb(V)Br6(-) (CLBRPZ)	-152.50	-2.70	1.81	2.38	-1.27	-1.29	-	9
SbBr6	SbBr6(-)	-155.10	-0.10	4.40	4.98	1.33	1.31	-	9
InSb	Indium antimonide	82.30	5.66	0.18	0.18	0.18	0.18	-	3
Sb2	Antimony, dimer	56.30	4.76	9.39	9.39	9.39	9.39	-	3
C8Sb2H4O12	Antimony tartarate (tartar emetic)	-536.60	11.41	-3.46	2.87	-1.28	-1.29	-	9
Sb2F4	Sb2F4	-224.00	10.53	-8.97	-8.54	-8.73	-8.73	-	9
Sb2Cl4	Sb2Cl4	-85.30	7.53	-12.44	-11.47	-12.41	-12.43	-	9
Sb2Br4	Sb2Br4	-54.50	2.94	-6.54	-5.43	-6.97	-7.58	-	9
InSb2	Indium diantimonide	75.00	1.11	-24.35	-24.33	-24.33	-24.33	-	3
Sb4	Antimony, tetramer	49.00	-6.97	1.73	1.73	1.73	1.73	-	3
Te	Tellurium, cation	254.80	-42.30	-21.83	-21.83	-21.83	-21.83	-	4
Te	Tellurium, atom	47.00	0.00	0.00	0.00	0.00	0.00	-	82
H2Te	Hydrogen telluride	23.80	-17.90	-18.36	-18.37	-18.37	-18.37	-	41
C3H9Te	Te(IV)C3(+) (HUHBIV)	142.10	-1.32	16.30	0.46	-0.23	-0.23	-	9
C4H12Te	Te(IV)C4 (POBWOS)	21.90	-11.60	15.04	-6.03	-6.92	-6.92	-	9
C2N2H2Te	Te(II)N2 (CESSAU)	65.30	4.05	-0.18	0.11	0.00	0.00	-	9
TeO	Tellurium oxide	17.80	7.34	5.77	5.77	5.77	5.77	-	82
H6TeO6	Te(VI)O6 (BINFAF01)	-216.10	40.90	-6.82	-5.29	-6.52	-6.52	-	9
H6TeO6	Telluric acid (Te(OH)6)	-230.20	55.05	7.31	8.83	7.60	7.59	-	9
TeF	Tellurium fluoride	-20.80	0.58	-3.36	-3.36	-3.36	-3.36	-	82
TeF2	Tellurium difluoride	-92.00	-2.88	-4.10	-4.04	-4.09	-4.09	-	82
C12H10TeF4	Te(VI)C2F4 (BIJVUM)	-163.40	-4.16	-5.45	-1.13	-4.29	-4.29	-	9
TeF5	Te(IV)F5(-) (JIJJOB)	-367.30	-43.44	-13.01	-12.62	-13.06	-13.06	-	9
TeOF5	Te(VI)F5O(-) (GEKZIF)	-366.40	29.56	29.55	29.95	29.51	29.50	-	9
CH3TeOF6	Te(VI)F6O(-) (KUPBAY) WARNING	-421.40	18.04	2.25	-1.40	-2.45	-2.45	-	9
TeF7	Te(VI)F7(-) (ROLSOA)	-440.40	4.76	2.42	3.00	2.30	2.30	-	9
C2TeF8	Te(IV)C2F2 (VEJWUC)	-410.80	-2.92	-26.30	-25.32	-26.41	-26.41	-	9
AlTe	Aluminum telluride	63.90	7.32	5.68	5.68	5.68	5.68	-	82
C2H6TeS	Me-Te-S-Me	-5.70	4.52	7.24	-2.70	-3.04	-3.04	-	9
C3H6TeS	-Te-S-(CH2)3-	-1.80	6.50	1.86	-2.96	-3.31	-3.31	-	9
TeS2	TeS2	18.00	15.06	18.46	18.49	18.30	18.30	-	9
H2TeS2	Te(SH)2	10.30	-11.69	-9.13	-9.06	-9.27	-9.27	-	9
C2H6TeS2	Te(II)S2 (RACNEP)	-18.40	5.15	13.06	3.87	3.31	3.30	-	9
C4H6TeS4O2	Te(II)S4 (TEMXAN10)	-60.70	26.77	15.49	8.44	6.68	6.64	-	9
TeCl2	Tellurium dichloride	-27.00	12.97	-6.15	-6.11	-6.35	-6.35	-	82
C2H6TeCl2	Te(IV)C2Cl2 (DMTECL02)	-58.80	13.10	13.37	3.78	2.91	2.91	-	9
C4H8TeCl2	Te(IV)C2Br2 (BIBBOE)	-60.50	12.83	9.06	3.52	2.09	2.08	-	9
C2H4TeCl3O2	Te(IV)O2Cl3(-) (PORSOE)	-208.10	10.02	-25.78	-26.93	-24.53	-28.99	-	9
TeCl6	Te(IV)Cl6(2-) (BEXSEC)	-204.10	4.65	-9.15	-8.20	-11.74	-11.75	-	9
ZnTe	Zinc telluride	61.00	0.00	-0.03	-0.03	-0.03	-0.03	-	82
AsTe	Arsenic telluride	54.70	9.02	-1.22	-1.22	-1.22	-1.22	-	82
C6H15TeBr	Et3TeBr	-33.40	0.45	28.91	9.36	7.35	7.35	-	9
C2H6TeBr2	Te(IV)C2Br2 (COQNOL)	-41.30	14.02	19.30	9.51	8.51	8.51	-	9
C10N2H20TeS4Br	Te(IV)S4Br2 (BAWFIO)	-43.60	-0.41	15.94	-4.74	-13.26	-13.33	-	9
TeBr6	Te(IV)Br6(2-) (CIXRIK)	-157.90	-2.47	-2.92	-1.87	-7.02	-7.03	-	9
TeBr6	TeBr6(=)	-158.50	-1.87	-2.33	-1.27	-6.43	-6.43	-	9
SnTe	Tin telluride	38.40	-1.42	-0.59	-0.59	-0.59	-0.59	-	41
Te4Cl16	Te4Cl16	-308.80	49.86	-3.10	6.21	-8.07	-8.19	-	9
I	Iodine, cation	266.60	-25.98	-8.38	-8.38	-8.38	-8.38	-14.98	4
I	Iodine, atom	25.52	0.00	0.00	0.00	0.00	0.00	0.00	1
I	Iodide, anion	-46.50	-12.61	3.40	3.40	3.40	3.40	-1.22	5
HI	Hydrogen iodide	6.30	-6.46	-4.24	-4.24	-4.24	-4.24	19.44	5
LiI	Lithium iodide	-19.38	-9.75	3.31	3.31	3.31	3.31	-	3
BeI	Beryllium iodide	40.60	-4.54	-0.10	-0.10	-0.10	-0.10	-	5
CH3I	Methyl iodide	3.40	0.20	9.10	4.14	4.12	4.12	2.31	15
C2H5I	Iodoethane	-2.00	0.17	10.05	3.27	3.10	3.10	1.29	15
C3H5I	3-Iodo-1-propene	23.80	-2.79	2.00	-0.85	-1.36	-1.36	-0.83	7
C3H5I	E-1-Iodo-1-propene	22.26	-3.48	3.73	-1.13	-1.51	-1.51	0.26	23
C3H5I	Z-1-Iodo-1-propene	20.66	-0.83	5.36	0.52	0.07	0.07	3.44	23
C3H7I	1-Iodopropane	-7.10	0.17	11.51	3.13	2.69	2.69	1.46	15
C3H7I	2-Iodopropane	-9.80	1.84	13.20	3.12	2.65	2.65	1.21	15
C4H9I	1-Butyl iodide	-12.00	0.07	13.01	3.09	2.39	2.39	1.36	15
C4H9I	2-Iodo-2-methylpropane	-17.20	2.67	16.18	1.39	0.53	0.53	-0.68	7
C6H5I	Iodobenzene	39.40	-0.64	-0.36	0.63	-0.56	-0.56	0.41	23
C6H11I	Iodocyclohexane	-11.94	-1.09	5.69	-1.80	-3.31	-3.31	-4.60	23
C7H7I	Benzyl iodide	25.10	4.55	7.14	6.90	5.06	5.06	6.61	15
C7H7I	m-Iodotoluene	31.90	-3.17	1.72	-2.03	-3.67	-3.67	-1.52	7
C7H7I	o-Iodotoluene	31.70	-2.12	2.18	-1.62	-3.32	-3.32	-0.51	7
C7H7I	ortho Iodotoluene	31.70	-0.84	2.52	-1.12	-2.88	-2.88	0.43	7
C7H7I	p-Iodotoluene	29.10	-0.18	4.41	0.64	-0.98	-0.98	1.21	7
C10H7I	1-Iodonaphthalene	55.90	1.65	-1.26	0.90	-1.97	-1.97	0.42	7
C10H7I	2-Iodonaphthalene	56.20	-0.29	-2.24	-0.12	-2.84	-2.84	-1.52	7
CNI	Cyanogen iodide	53.68	-0.92	0.26	0.27	0.32	0.22	1.02	23
LiC15N3H15I	Li(I)N3I (JEPRUR)	21.20	0.11	6.45	11.48	6.03	5.98	-	9
IO	Iodine oxide	41.84	-1.20	-12.04	-12.04	37.87	-12.04	-13.46	93
C2H3IO	Acetyl iodide	-30.20	3.11	4.76	0.01	2.22	-0.21	3.61	23
C2H5IO	Iodomethyl methyl ether	-29.30	1.48	4.73	-0.72	0.71	-1.10	1.39	7
C3H5IO	1-Iodo-2-propanone	-31.20	-4.30	2.78	-3.28	-3.85	-3.93	-1.02	7
C4H7IO	3-Iodo-2-butanone	-38.20	-2.75	7.41	-1.90	-2.77	-2.88	-1.49	7
C7H5IO	Benzoyl iodide	2.52	6.17	2.31	3.95	4.34	1.99	4.35	23
NIO	Nitrosyl iodide	26.80	0.07	-19.74	-19.74	2874.28	-19.75	-4.61	5
C7H5IO2	2-Iodobenzoic acid	-48.47	7.45	-0.12	1.66	5.78	-0.36	2.31	7
C7H5IO2	3-Iodobenzoic acid	-52.34	3.30	2.96	4.75	2.80	2.80	1.61	7
C7H5IO2	4-Iodobenzoic acid	-51.53	2.27	2.22	3.99	2.08	2.08	1.05	7
LiC8H20IO4	Li(I)O4I (HARCEI)	-240.80	6.33	27.22	8.77	3.80	3.49	-	9
LiH10IO5	Li(+)(H2O)5.I	-342.50	-20.67	10.99	-0.07	-3.18	-8.88	-	9
IF	Iodine fluoride	-22.65	-4.13	-10.03	-10.03	-10.03	-10.03	1.81	5
CIF3	Trifluoroiodomethane	-140.49	0.81	-0.61	-0.60	-0.66	-0.66	-0.04	23
C2H2IF3	1,1,1-Trifluoro-2-iodoethane	-155.05	3.82	2.80	1.68	1.29	1.29	4.58	7
IF5	Iodine pentafluoride	-200.84	-9.93	-7.45	-7.10	-7.51	-7.51	-0.15	5
C6IF5	Pentafluoroiodobenzene	-176.60	1.85	-2.06	-0.67	-2.53	-2.53	6.44	7
IF7	Iodine heptafluoride	-229.70	7.27	6.84	7.28	6.71	6.71	18.28	5
NaI	Sodium iodide, cation	158.70	12.60	-17.47	-17.47	-17.47	-17.47	-	3
NaI	Sodium iodide	-19.00	-2.75	-0.78	-0.78	-0.78	-0.78	-	3
AlI	Aluminum iodide	16.24	3.13	2.12	2.12	2.12	2.12	-	5
AlC3H9I	Al(III)C3I(-) (MAIMAL)	-90.80	-18.14	13.35	0.31	-1.42	-1.43	-	9
SiH3I	Iodosilane	-0.50	2.77	2.88	2.75	2.68	2.68	-	74
C2H5SI	Iodomethyl methyl sulfide	6.40	0.77	13.15	6.98	6.62	6.62	-1.53	7
ICl	Iodine chloride	4.57	0.48	-1.54	-1.54	-1.54	-1.54	-4.71	56
ICl	Iodine monochloride	4.18	0.87	-1.15	-1.15	-1.15	-1.15	-4.32	7
C2H4ICl	1,2-Chloroiodoethane	-11.40	4.06	8.52	5.64	5.26	5.26	3.29	7
C4H4ICl	1-Chloro-4-iodobutadiene	44.40	-12.11	-9.41	-8.74	-9.66	-9.67	-5.58	9
KI	Potassium iodide	-30.00	4.81	-0.02	-0.02	-0.02	-0.02	-	3
KH10IO5	K(+)(H2O)5.I	-336.90	-29.00	7.06	-5.29	-8.14	-13.70	-	9
KC13NH27IO5	K(I)O5NI (DUGHOC)	-250.70	1.71	19.20	4.82	-3.09	-3.34	-	9
CaH10IO5	Ca(++)(H2O)5.I	-236.10	-22.10	8.05	-7.97	-6.72	-9.64	-	9
ZnC6N4H18I	Zn(II)N4I(+) (ZNETAM10)	83.50	-0.05	10.30	-0.38	-5.55	-5.56	-	9
GaI	Gallium iodide	6.91	8.43	10.35	10.35	10.35	10.35	-	3
GeC5H7IO2	GeO2I (IACGER)	-108.60	-31.42	4.83	-3.35	-4.56	-5.19	-	9
GeC5NH12S2I	GeC2S2I (KADKUV)	-30.00	-6.63	21.34	4.62	1.07	1.06	-	9
C4As2H12I	As(V)IC2As(+) (FARRAR)	153.80	-1.93	19.48	0.18	-1.68	-1.69	-	9
IBr	Iodine bromide	9.77	1.34	-0.14	-0.14	-0.15	-0.15	-0.86	5
C4H4IBr	1-Bromo-4-iodobutadiene	57.40	-11.27	-11.15	-9.77	-11.39	-11.40	-5.95	9
RbI	Rubidium iodide	-32.10	-23.00	8.08	8.08	8.08	8.08	-	3
SrH10IO5	Sr(II)(H2O)5.I	-238.20	-47.51	17.20	2.61	2.85	1.86	-	9
InI	Indium iodide	1.80	0.83	4.01	4.01	4.01	4.01	-	41
In2C12N4H32IBr	In(III)N2IBrIn (CIHPOY)	-136.00	-19.18	28.87	-4.84	-10.12	-18.26	-	9
SnI	Tin iodide	36.00	-17.06	-3.88	-3.88	-3.88	-3.88	-	100
SnC3H9I	Trimethyltin iodide	-19.70	-1.20	13.41	-1.11	-2.87	-2.88	-	91
C2SbH6I	Sb(III)C2I (DOQWEL)	1.60	0.66	12.77	1.57	0.67	0.67	-	9
I2	Iodine dimer	14.90	-1.36	1.65	1.65	1.64	1.64	4.62	5
Li2I2	Lithium iodide, dimer	-86.50	9.86	17.28	17.31	16.79	16.78	-	5
BeI2	Beryllium diiodide	-15.30	-13.64	0.98	1.02	0.42	0.42	-	5
CH2I2	Diiodomethane	27.00	-1.61	4.28	2.70	2.49	2.49	0.12	93
C2H2I2	E-1,2-Diiodoethene	49.56	-4.49	-1.99	-1.67	-2.11	-2.11	-0.63	23
C2H2I2	Z-1,2-Diiodoethene	49.56	-2.82	-0.52	-0.38	-0.93	-0.94	-0.26	23
C2H4I2	1,2-Diiodoethane	17.50	-1.26	3.67	0.78	0.29	0.29	-0.45	7
C3H6I2	1,2-Diiodopropane	8.50	2.02	8.22	2.11	1.17	1.17	1.73	7
C3H6I2	1,3-Diiodopropane	10.80	0.05	7.97	3.60	2.87	2.87	1.68	7
C4H8I2	1,2-Diiodobutane	2.90	2.34	11.99	4.35	3.14	3.14	2.15	7
C4H8I2	1,4-Diiodobutane	6.93	-1.81	7.81	1.90	0.93	0.93	-0.02	7
C6H4I2	1,2-Diiodobenzene	60.00	-1.83	-2.98	-1.71	-3.59	-3.59	-1.97	7
Li2C12N4H32I2	Li(II)2I2N4 (SAJVAA)	-148.30	2.23	44.99	7.33	-2.96	-3.05	-	9
C9NH5I2O	5,7-Diiodo-8-hydroxyquinoline	52.65	-4.35	-12.92	-10.05	-13.00	-13.71	-11.95	7
C2I2F4	1,2 Diiodotetrafluoroethane	-159.30	-3.43	-6.39	-5.90	-6.75	-6.75	7.03	7
MgI2	Magnesium diiodide	-38.30	1.82	0.68	0.89	0.55	0.55	-	7
AlC2H6I2	Al(III)C2I2(-) (CSIMAL)	-116.50	-12.59	9.04	0.64	-1.54	-1.54	-	9
SiI2	Silicon diiodide	22.00	-0.14	7.25	7.33	6.73	6.73	-	74
SiH2I2	Diiodosilane	-9.10	3.65	5.27	5.34	4.73	4.73	-	5
K2I2	Potassium iodide, dimer	-100.90	19.41	5.94	6.10	5.90	5.90	-	7
CaI2	Calcium diiodide	-61.70	3.67	3.72	3.87	3.68	3.68	-	7
CaC20N4H16I2	Ca(II)N4I2 (TAQQEH)	19.90	-4.57	17.01	27.04	14.68	14.55	-	9
CaC10N5H15I2	Ca(II)N5I2 (TANQOO)	18.60	-51.56	-18.88	-35.42	-43.00	-43.02	-	9
ZnC10N2H10I2	Zn(II)N2I2 (ZNPYDI)	6.80	-2.41	0.75	5.55	0.31	0.25	-	9
ZnC2N4H8I2O2	Zn(II)O2I2 (ACAQAW)	-150.10	7.43	2.32	-3.03	-5.59	-6.33	-	9
GeI2	Germanium diiodide	11.20	-11.85	15.70	15.73	15.17	15.17	-	3
CAsH3I2	As(III)CI2 (DIMARS)	1.20	-10.70	6.73	1.85	1.02	1.01	-	9
C3AsH9I2	AsC3I (ZODJOR)	-1.50	24.57	14.80	0.86	-0.82	-0.84	-	9
Rb2I2	Rubidium iodide, dimer	-101.70	-28.11	19.48	19.71	19.42	19.41	-	9
SrI2	Strontium diiodide	-65.00	7.39	6.09	6.18	6.07	6.07	-	3
SrC10N5H15I2	Sr(II)N5I2 (TANQUU)	4.10	-31.34	-0.89	-16.73	-24.37	-25.13	-	9
SrC9N2H28I2O3	Sr(II)N2O2I2 (TAQPUW)	-282.60	-12.00	35.32	9.86	1.63	-2.66	-	9
SrH8I2O4	cis-Sr(II)(H2O)4.I2	-326.80	-38.72	10.67	-1.46	-0.76	-3.25	-	9
SrC12H30I2O6	Sr(II)O6I2 (FOGRUP)	-384.70	-2.46	27.86	4.95	-6.01	-6.28	-	9
CdC5N3H15I2	Cd(II)N3I2 (JAQRUO)	-45.00	8.26	13.39	1.47	-3.58	-3.62	-	9
CdC2N4H8S2I2	Cd(II)S2I2 (ZZZAWD01)	-30.30	-7.00	8.29	4.12	-1.12	-1.40	-	9
InC8N2H21I2	In(III)I2N2C (DACJIA)	-44.20	-10.43	23.81	-1.07	-8.24	-8.33	-	9
SnI2	Tin diiodide	2.00	2.45	-8.21	-8.16	-8.77	-8.77	-	100
SnC2H6I2	Dimethyltin diiodide	-23.10	-8.46	-0.11	-9.32	-11.55	-11.55	-	9
SnC6H10S4I2O2	Sn(IV)S4I2 (CARSNB)	-133.60	22.47	31.25	21.60	15.64	15.61	-	9
C2SbH6I2	Sb(III)C2I2(-) (ELECED)	-67.70	-6.80	10.34	-0.01	-1.50	-1.50	-	9
C2H6TeI2	Te(IV)C2I2 (DIDMTE)	-12.90	9.67	24.60	14.86	13.62	13.62	-	9
C2N4H8TeS2I2	Te(II)S2I2 (FOBBAZ)	-1.70	-16.76	-22.70	-29.02	-32.46	-32.47	-	9
BI3	Boron triiodide	17.00	-6.95	1.33	1.35	0.67	0.67	-	8
CHI3	Iodoform	50.40	-0.04	3.86	3.88	3.37	3.37	-0.79	99
AlI3	Aluminum triiodide	-46.20	3.36	-0.36	-0.17	-2.01	-2.01	-	5
SiHI3	Triiodosilane	-17.80	5.23	7.02	7.15	5.70	5.68	-	74
Si2C12H27I3	SiSiI3 (MEFDEG)	-79.20	-11.63	30.46	-13.89	-24.74	-24.77	-	9
GeCH3I3	GeCI3 (CUDKIV)	-33.60	6.60	15.73	11.40	8.86	8.85	-	9
GeC10H15I3	GeCI3 (BAFNIG)	-24.90	-12.51	13.26	-6.43	-15.13	-15.14	-	9
InI3	Indium triiodide	-28.80	6.82	11.05	11.44	9.81	9.81	-	3
SbI3	Antimony triiodide	-2.40	11.99	7.75	7.92	6.08	6.08	-	9
Al2C4N2H12I4	Al(III)I2N2 (DIMAAL)	-147.30	34.12	16.48	2.33	-4.90	-4.91	-	9
SiI4	Silicon tetraiodide	-26.40	6.07	9.45	9.54	7.04	7.04	-	5
Si6C14H38I4	SiI2CSi (QUJSET)	-194.70	-8.14	35.41	-7.70	-21.85	-22.23	-	9
Al4C4H12S6I4	AlS3I (FAMLEK)	-322.30	24.61	11.63	0.72	-11.05	-11.06	-	9
ZnI4	Zn(II)I4(2-) (BZDAZP)	-109.80	-24.53	-3.14	-2.20	-5.18	-5.18	-	9
Ga2C6H14S2I4	Ga(III)2I4S2 (DIGZAU)	-139.80	-3.36	19.75	4.69	-3.97	-3.96	-	9
Ga4C4H12S6I4	Ga(III)4I4S6 (CIFMOT)	-231.00	-7.80	2.83	-7.04	-18.89	-18.92	-	9
GeI4	GeI4 (JEDXEV)	-24.20	5.89	6.94	7.11	3.86	3.84	-	9
GeI4	Germanium tetraiodide	-13.60	-4.71	-3.66	-3.49	-6.74	-6.76	-	3
Ge2C4H4I4	Ge2C4I4 (IGECHD10)	23.20	-9.37	-17.35	-14.12	-18.75	-18.76	-	9
CdI4	Cd(II)I4(2-) (HIBRUF)	-109.90	-20.12	-1.87	-0.80	-2.30	-2.32	-	9
InI4	In(III)I4(-) (AHOMIT)	-126.60	-29.50	-7.34	-6.86	-10.49	-10.50	-	9
SbI4	Sb(III)I4(-) (PICOIA)	-79.20	-0.36	1.49	1.79	-1.01	-1.06	-	9
Sb2I4	Sb2I4	0.90	8.88	-5.27	-4.27	-7.13	-7.23	-	9
TeI4	Te(II)I4(2-) (DAMFIG)	-75.60	-10.15	-5.85	-5.19	-7.45	-7.46	-	9
C6H5TeI4	Te(IV)CI4(-) (IJOJAS)	-46.40	-2.02	3.91	6.92	1.19	1.19	-	9
Al2I6	Aluminum triiodide dimer	-117.00	0.48	-3.44	-2.21	-8.97	-8.98	-	5
In2I6	Indium triiodide, dimer	-75.20	-15.24	-0.11	1.55	-4.83	-4.85	-	9
SbI6	SbI6(-)	-63.60	-10.83	1.16	1.83	-5.03	-5.09	-	9
TeI6	Te(IV)I6(2-) (CEMFEF10)	-87.00	-21.44	13.15	14.84	8.07	33.26	-	9
Te2I10	Te(IV)I6(2-) (IZOWAV)	-111.90	-14.44	-31.37	9.70	1.54	-29.27	-	9
Cs	Cesium, cation	108.50	2.36	-3.36	-3.36	-3.36	-3.36	-	4
Cs	Cesium, 2P(u) - 6s(0)6p(1)	33.00	-0.11	-0.70	-0.70	-0.70	-0.70	-	4
Cs	Cesium, 2S(g) - 6s(1)6p(0)	0.00	0.00	0.00	0.00	0.00	0.00	-	4
Cs	Cesium, atom	18.70	0.00	0.00	0.00	0.00	0.00	-	1
Cs	Cesium, anion	5.90	7.29	27.32	27.32	27.32	27.32	-	5
CsCH3	Methyl cesium	12.20	-12.84	16.92	12.01	12.01	12.01	-	9
CsO	Cesium oxide (CsO)	15.00	0.68	-0.40	-0.40	-0.40	-0.40	-	7
CsHO	Cesium hydroxide	-62.00	4.52	5.10	5.10	5.10	5.10	-	5
CsBO2	CsBO2	-168.10	11.30	2.65	2.71	2.70	2.70	-	3
CsC26H24O2	Cs(I)(C6)2O2(+) (WIVRAU)	54.90	-27.39	-4.82	2.68	-8.12	-9.46	-	9
CsNO3	Cesium nitrate	-89.40	16.69	-9.19	-9.07	-9.08	-9.08	-	3
CsH8O4	Cs(+)(H2O)4	-136.90	-20.51	16.50	-0.09	-0.22	-0.22	-	9
CsC12H24O6	Cs(I)O6(+) (CSTHXD)	-193.40	14.36	9.28	0.36	-6.56	-6.59	-	9
CsC17H29O6	Cs(I)(Cp)O6 (QEXTOC)	-262.40	-7.98	4.88	-0.34	-10.02	-10.08	-	9
CsC18N2H36O6	Cs(I)O6N2(+) (CSCRYP10)	-176.40	-13.66	11.71	-1.95	-13.03	-13.06	-	9
CsC24H48O12	Cs(0)O8 (DUBCIM)	-471.80	-49.43	-45.70	-59.10	-45.18	-44.51	-	9
CsF	Cesium fluoride	-85.20	4.51	3.26	3.26	3.26	3.26	-	5
CsH6O3F	Cs(+)(H2O)3.F	-271.30	-3.42	3.06	-3.54	-4.23	-3.99	-	9
CsSO4	Cesium sulfate, anion	-237.00	18.04	15.01	15.27	15.21	15.21	-	7
CsCl	Cesium chloride	-57.40	6.65	-5.48	-5.48	-5.48	-5.48	-	5
CsCl	Cesium chloride, anion	-67.90	26.60	7.01	7.01	7.01	7.01	-	7
CsH6ClO3	Cs(+)(H2O)3.Cl	-247.40	-4.76	-6.47	-8.47	-4.28	-9.05	-	9
CsBr	Cesium bromide	-50.00	-4.10	-5.00	-5.00	-5.00	-5.00	-	3
CsBr	Cesium bromide, anion	-62.50	40.51	4.58	4.58	4.58	4.58	-	7
CsH6BrO3	Cs(+)(H2O)3.Br	-238.20	-13.02	0.78	-3.00	-0.33	-3.65	-	9
CsI	Cesium iodide	-36.30	-4.41	-7.22	-7.22	-7.22	-7.22	-	3
CsI	Cesium iodide, anion	-50.80	10.25	2.63	2.63	2.63	2.63	-	7
CsH6IO3	Cs(+)(H2O)3.I	-223.30	-12.08	4.86	-4.76	-4.13	-5.45	-	9
Cs2	Cesium, dimer	25.70	-16.03	-6.14	-6.14	-6.14	-6.14	-	5
Cs2	Cesium, dimer, anion	14.79	-14.79	-14.79	-14.79	-14.79	-14.79	-	7
Cs2O	Cesium oxide (Cs2O)	-22.00	5.44	-2.91	-2.91	-2.91	-2.91	-	7
Cs2H2O2	Cesium hydroxide dimer	-164.40	20.67	3.11	3.18	3.11	3.11	-	7
Cs2C12H10O2	Cs2O2 (ELOKOF)a	-145.70	-3.74	-29.88	-26.25	-28.55	-28.55	-	9
Cs2SO4	Cesium sulfate	-225.40	-6.57	-7.75	-7.29	-7.34	-7.34	-	9
Cs2Cl2	Cesium chloride, dimer	-172.10	41.35	-3.85	-3.74	-3.86	-3.86	-	9
Cs2Br2	Cesium bromide, dimer	-152.80	0.58	0.92	1.06	0.89	0.90	-	9
Cs2I2	Cesium iodide, dimer	-124.30	13.71	3.88	4.05	3.82	3.82	-	9
Cs2C24H48I2O12	CsO6I2 (NELMEW)	0.00	-646.89	-660.00	-664.46	-675.12	-691.55	-	7
Cs2I3	Cs2I3 anion	-181.50	-14.54	1.51	1.65	1.55	1.55	-	7
Cs4C16H36O4	Cs(I)O3 (QQQAWS01)	-473.60	23.15	61.00	8.94	4.03	4.02	-	9
Ba	Barium, dication	396.80	-1.49	-8.09	-8.09	-8.09	-8.09	-	3
Ba	Barium, cation	164.70	-36.23	9.39	9.39	9.39	9.39	-	3
Ba	Barium, atom	42.50	-4.00	-28.11	-28.11	-28.11	-28.11	-	1
BaC10N2H12O8	Barium EDTA WARNING	-686.00	229.90	44.32	43.02	36.20	36.19	-	9
BaS	Barium sulfide	9.00	-2.28	5.75	5.75	5.75	5.75	-	5
BaCl	Barium monochloride	-34.00	-3.59	6.00	6.00	6.00	6.00	-	5
BaCl2	Barium dichloride	-125.70	23.29	6.28	6.34	6.27	6.27	-	3
BaBr2	Barium dibromide	-101.50	0.17	3.00	3.16	2.95	2.95	-	5
BaI2	Barium diiodide	-72.40	-5.79	-2.65	-2.55	-2.68	-2.68	-	5
Hg	Mercury, dication	690.84	-13.77	-10.98	-10.98	-10.98	-10.98	-	3
Hg	Mercury, cation	255.20	2.04	1.05	1.05	1.05	1.05	-	4
Hg	Mercury, atom	14.69	0.00	0.00	0.00	0.00	0.00	-	1
HgH	Mercury hydride	57.20	1.30	-20.96	-20.96	-20.96	-20.96	-	3
HgCH3	Methylmercury	40.00	-2.46	-8.89	-12.19	-12.19	-12.19	-	3
HgC2H6	Dimethylmercury, cation	233.90	8.88	-14.33	-20.90	-21.00	-21.00	-	3
HgC2H6	Dimethylmercury	22.30	-1.04	5.07	-4.45	-4.54	-4.54	-	3
HgC4H10	Diethylmercury	17.80	-5.35	12.62	-0.29	-0.52	-0.53	-	3
HgC6H14	Di-n-propylmercury	8.20	-5.01	14.81	-1.06	-1.54	-1.54	-	15
HgC6H14	Diisopropylmercury	9.70	-7.86	22.35	3.48	2.83	2.83	-	15
HgC12H10	Diphenylmercury	93.80	-13.82	-17.15	-14.46	-15.99	-15.99	-	15
HgC2N2	Mercuric cyanide	91.00	-12.61	0.25	0.41	0.30	0.30	-	3
HgC9NH12O	Hg(II)CN(+) (BAVMUG)	138.60	10.31	12.64	5.41	3.63	3.63	-	9
HgC8H6O2	Hg(II)C2 (BEGVEO)	17.50	-1.99	-15.06	-13.00	-13.66	-13.66	-	9
HgC4N2H7O2	Hg(II)N2 (HGACAM)	-19.40	9.20	-1.47	-9.92	-10.68	-10.68	-	9
HgC4H6O4	Hg(II)O2 (HGACET10)	-170.30	6.36	2.77	-5.80	-6.28	-6.28	-	9
HgF	Mercury fluoride	1.00	-8.46	-17.33	-17.33	-17.33	-17.33	-	3
HgF2	Mercury difluoride	-70.20	8.30	7.70	7.72	7.68	7.68	-	56
HgS	Mercury sulfide	58.90	7.33	6.92	6.92	6.92	6.92	-	9
HgC4N4H6S2	Hg(II)S2N2 (ENHGTC10)	121.70	-27.61	-6.90	-6.58	-8.97	-9.00	-	9
HgC4H6S2O4	Hg(II)S2 (AQONOJ)	-163.80	14.72	15.06	13.91	13.11	13.17	-	9
HgC10N2H20S4	Hg(II)S4 (HGETCB10)	-9.20	23.79	19.25	-3.41	-7.97	-7.97	-	9
HgC4N6H8S4	Hg(II)S4 (HGTHUR)	76.40	-14.77	-2.25	-4.28	-8.65	-8.74	-	9
HgCl	Mercury chloride	20.10	-5.95	-8.42	-8.42	-8.42	-8.42	-	3
HgCH3Cl	Methylmercuric chloride	-12.50	7.40	11.28	6.78	6.66	6.66	-	3
HgC2H5Cl	Ethylmercuric chloride	-15.00	5.46	14.76	8.45	8.27	8.27	-	3
HgCl2	Hg(II)Cl2 (BITHIV10)	-32.00	6.71	8.88	9.00	8.85	8.86	-	9
HgCl2	Mercury dichloride	-34.97	9.68	11.85	11.97	11.82	11.83	-	56
HgC2N6H10S2Cl2	Hg(II)Cl2S2 (CTSCHG)	11.40	-9.11	-3.92	-9.77	-13.17	-13.72	-	9
HgCl3	Hg(II)Cl3(-) (DOTLIH)	-133.40	1.04	-4.04	-3.59	-4.34	-4.35	-	9
HgCl4	Hg(II)Cl4(2-) (BEGZIW)	-144.80	-1.61	-9.81	-8.89	-10.42	-10.42	-	9
HgCl4	[Hg(II)Cl4](=)	-144.80	-1.61	-9.81	-8.89	-10.42	-10.42	-	9
HgBr	Mercury bromide	24.90	-8.88	-9.42	-9.42	-9.42	-9.42	-	56
HgCH3Br	Methylmercuric bromide	-4.40	5.50	9.10	4.63	4.49	4.49	-	3
HgC2H5Br	Ethylmercuric bromide	-7.20	3.92	13.02	6.73	6.50	6.50	-	3
HgBr2	Hg(II)Br2 (ACNHGB)	-23.60	5.79	4.78	4.96	4.68	4.67	-	9
HgBr2	Mercury dibromide	-20.40	2.58	1.58	1.76	1.47	1.47	-	56
HgBr4	Hg(II)Br4(2-) (BOPGOC11)	-123.90	-7.17	-8.69	-7.69	-9.75	-9.76	-	9
HgCH3I	Methylmercuric iodide	5.21	6.19	6.68	2.21	2.02	2.02	-	3
HgC2H5I	Ethylmercuric iodide	3.30	3.62	9.82	3.56	3.28	3.27	-	3
HgI2	Mercury diiodide	-4.10	9.56	-0.56	-0.38	-0.82	-0.82	-	3
HgC2N4H8S2I2	Hg(II)S2I2 (HGITUR)	-10.50	-7.76	-4.24	-9.38	-11.71	-13.71	-	9
HgI4	Hg(II)I4(2-) (DUFHOB10)	-87.40	-16.59	-7.15	-6.04	-8.69	-8.70	-	9
Hg2	Mercury dimer, cation	244.30	-21.15	-4.40	-4.40	-4.40	-4.40	-	3
Hg2	Mercury, dimer	26.00	1.98	0.85	1.01	1.01	1.01	-	3
Hg2C4O4F6	Hg(I)HgO (HGFLAC10)	-463.30	23.51	1.64	3.02	2.23	2.24	-	9
Hg2CH2Cl2	Hg(II)CCl (CLHGMA)	-18.10	12.10	13.26	12.48	12.27	12.26	-	9
Hg2Cl6	Hg(II)Cl4(2-) (DEYMUP)	-222.40	0.72	-1.37	0.54	-1.83	-1.86	-	9
Hg2C4N2H4I4	Hg(II)NI2 (EWOREN)	27.20	4.01	3.78	7.76	3.70	3.69	-	9
Hg3C2HCl3O	Hg(II)CCl (BIYFIY)	-42.30	-6.63	1.98	3.68	3.24	3.24	-	9
Hg3C2HBr3O	Hg(II)CBr (BIYFOE)	-27.10	-2.66	1.68	3.60	3.05	3.02	-	9
Tl	Thallium (+++)	1347.80	10.90	-6.43	-6.43	-6.43	-6.43	-	3
Tl	Thallium, dication	658.40	-17.16	-4.86	-4.86	-4.86	-4.86	-	3
Tl	Thallium, cation	184.40	3.16	23.35	23.35	23.35	23.35	-	4
Tl	Thallium, atom	43.55	-1.99	-40.41	-40.41	-40.41	-40.41	-	1
TlC2H6	Tl(III)C2(+) (DMTLAZ)	208.20	21.93	20.18	12.79	12.73	12.73	-	9
TlC3H9	Tl(III)C3 (TMETTL)	47.40	1.70	26.68	16.72	16.03	16.02	-	9
TlC5H5	Thallium cyclopentadienyl	43.50	8.10	-9.02	-8.10	-8.46	-8.46	-	9
TlC9N3H21	Tl(I)N3(+) (DUCDIO)	140.50	29.00	29.04	6.41	1.69	1.68	-	9
TlC6N6H24	Tl(III)N6(3+) (BOWKIH)	632.80	77.33	43.20	19.92	14.75	14.69	-	9
TlC8N6H18	Tl(III)N4C2(+) (LUWWIJ)	260.30	22.49	-13.04	-25.39	-30.14	-30.14	-	9
TlC7H13O2	Tl(III)C2O2 (MTLACA)	-45.00	1.51	19.76	8.82	7.04	6.41	-	9
TlC27N3H18O3	Thallium tris-8-quinolinol	71.00	26.81	-20.99	-8.91	-20.90	-21.41	-	9
TlH7O4	TlOH.3(H2O)	-176.00	-53.75	-20.14	-29.46	-41.14	-37.55	-	9
TlH8O4	Tl(I)(H2O)4	-69.60	-24.81	20.80	5.43	4.99	4.99	-	9
TlH12O6	Tl(III)(H2O)6	498.70	2.41	14.80	-4.88	-7.02	-7.03	-	9
TlC6H9O6	Thallium(III) tris-acetate	-232.90	3.08	31.53	19.06	19.84	17.67	-	9
TlC8H12O8	Tl(III)O8(-) (THACTH)	-395.10	-3.55	26.07	10.01	7.53	7.52	-	9
TlC10N2H12O8	Thallium(III)(EDTA)	-318.90	8.81	-3.76	-5.97	-12.70	-12.73	-	9
TlH10O5F	[Tl(III)F(H2O)5](2+)	162.60	-6.37	16.31	-1.00	-2.77	-9.49	-	9
TlH8O4F2	trans-Tl(III)F2(H2O)4(+)	-89.80	-5.90	14.59	1.44	0.32	-0.44	-	9
TlC3NH6S2	Tl(I)S2 (MDTCTL)	7.60	-0.10	5.93	-2.78	-3.63	-3.63	-	9
TlC6H12S3	Tl(I)S3(+) (SITYAV)	130.80	-3.24	20.17	12.02	9.00	9.00	-	9
TlC15N3H12S3O3	Tl(III)O3S3 (JIVQEK)	93.80	15.24	5.57	11.14	5.67	5.59	-	9
TlC12H8S4	Tl(III)S4(-) (TUBMIM)	15.10	-8.44	-9.03	-5.28	-8.92	-8.92	-	9
TlC9N3H18S6	Tl(III)S6 (MSCTHL)	32.50	30.64	46.85	22.87	17.96	17.96	-	9
TlCl	Thallium chloride, cation	209.00	3.53	-4.04	-4.04	-4.04	-4.04	-	3
TlCl	Thallium chloride	-16.20	-4.43	-0.04	-0.04	-0.04	-0.04	-	3
TlH10ClO5	[Tl(III)Cl(H2O)5](2+)	172.30	-11.19	4.48	-6.85	-10.27	-15.56	-	9
TlH8Cl2O4	trans-Tl(III)Cl2(H2O)4(+)	-53.00	-18.17	12.37	-3.75	-2.98	-3.20	-	9
TlCl4	Tl(III)Cl4(-) (ENCOTL)	-146.20	10.57	2.04	2.97	1.60	1.58	-	9
TlCl5	Tl(III)Cl5(2-) (DAKWUI)	-155.20	-3.69	-0.01	0.95	-1.25	-1.28	-	9
TlBr	Thallium bromide, cation	203.30	8.38	3.14	3.14	3.14	3.14	-	3
TlBr	Thallium bromide	-9.00	8.11	5.30	5.30	5.30	5.30	-	3
TlH10BrO5	[Tl(III)Br(H2O)5](2+)	175.10	-18.81	-0.01	-14.66	-19.19	-23.50	-	9
TlC8N4S4Br	Tl(III)S4Br(2-) (BIHHUV)	106.00	-41.37	-47.64	-43.87	-48.05	-48.21	-	9
TlH8Br2O4	trans-Tl(III)Br2(H2O)4(+)	-41.40	-21.41	6.48	-4.38	-8.65	-13.95	-	9
TlC10N2H10Br3	Tl(III)N2Br3 (CEJMOT)	27.00	22.49	1.61	6.04	6.99	1.07	-	9
TlBr4	Tl(III)Br4(-) (CAFSUX)	-115.60	3.98	10.34	11.40	9.88	9.85	-	9
TlBr5	Tl(III)Br5(2-) (BAQWUL)	-121.90	-8.23	3.13	4.35	1.78	1.58	-	9
TlBr6	Tl(III)Br6(3-) (FEQXII)	-56.00	-23.19	-9.24	-7.03	-10.98	-10.99	-	9
TlI	Thallium iodide	1.70	16.41	2.20	2.20	2.20	2.20	-	3
TlH10IO5	[Tl(III)I(H2O)5](2+)	174.80	-90.99	37.58	17.86	16.59	15.83	-	9
TlH8I2O4	trans-Tl(III)I2(H2O)4(+)	-31.40	-24.54	10.25	-5.85	-5.75	-9.31	-	9
TlI4	Tl(III)I4(-) (BOKHUE)	-80.30	5.50	0.97	2.14	0.51	0.34	-	9
Tl2Cl2	Thallium chloride dimer	-49.40	-19.48	4.12	4.23	11.00	3.95	-	3
Pb	Lead, cation	217.60	-23.79	-4.81	-4.81	-4.81	-4.81	-	4
Pb	Lead, atom	46.62	-6.86	0.00	0.00	0.00	0.00	-	1
PbH	Lead hydride	56.50	2.47	2.53	2.53	2.53	2.53	-	56
PbH4	Lead tetrahydride (plumbane)	59.70	1.76	-0.30	-0.08	-0.12	-0.12	-	103
PbC3H9	Trimethyllead, cation	200.07	-11.19	15.75	0.00	-0.64	-0.64	-	104
PbC3H9	Trimethyllead	46.66	-10.67	11.66	-3.57	-4.29	-4.30	-	104
PbC4H12	Pb(IV)C4 (VADRAU)	30.10	-4.02	22.62	2.41	0.96	0.96	-	9
PbC4H12	Tetramethyllead	32.50	-6.42	20.22	0.01	-1.43	-1.43	-	3
PbC7H18	t-Butyltrimethyllead	6.92	2.52	34.42	5.43	2.68	2.68	-	104
PbC8H20	Tetraethyllead	18.00	-11.38	21.69	-3.66	-6.66	-6.66	-	9
PbC10H10	Bicyclopentadienyllead (plumbocene)	76.70	40.81	-2.60	-0.18	-2.41	-2.41	-	9
PbC16N2H26	Pb(II)(Cp)2N2 (TODHOJ01)	72.30	32.98	12.39	-3.00	-10.36	-10.43	-	9
PbO	Lead oxide	16.80	-14.84	25.72	25.72	25.72	25.72	-	40
PbC7NH6O2	Pb(II)O2(+) (AMBOPB)	123.30	-30.85	-2.93	-3.33	-5.03	-5.03	-	9
PbC14N2H12O4	Pb(II)O4 (ABZOPB)	-128.40	-12.76	15.97	14.78	10.98	10.98	-	9
PbC6N6H6O5	Pb(II)O3N2 (LEWPIM)	-48.00	-41.59	-8.03	-10.70	-14.18	-16.41	-	9
PbC12H14O6	Pb(IV)O6C (NESTAG)	-225.80	1.28	25.15	17.36	11.73	11.20	-	9
PbF	Lead fluoride	-19.18	-30.51	-8.22	-8.22	-8.22	-8.22	-	5
PbF2	Lead difluoride	-104.00	-39.93	2.28	2.35	2.27	2.27	-	5
PbS	Lead sulfide	31.50	6.58	-18.48	-18.48	-18.48	-18.48	-	5
PbC4H12S	Pb(CH3)3(CH3S)	22.40	-2.87	30.87	11.54	9.78	9.77	-	9
PbH2SF3	Pb(+)F3.H2S	104.30	-52.79	-17.40	-17.55	-17.96	-17.91	-	9
PbC2H4S2	Pb(II)S2 (DISWIL)	4.10	21.81	21.06	18.11	17.80	17.80	-	9
PbC4N2H12S2	Pb(II)N2S2 (XUSSUZ)	-16.40	41.05	30.50	20.36	17.94	18.09	-	9
PbC14N2H28S4	Pb(II)S4 (IPTCPB)	-41.00	38.51	52.18	17.67	9.23	8.71	-	9
PbC8N4S4	Pb(II)S4(2-) (KAJMUD)	110.10	-29.64	-37.26	-34.22	-37.57	-37.57	-	9
PbC6N2H12S4O2	Pb(II)O2N2 (ICLMSX)	-16.40	-12.56	8.49	-4.52	-10.29	-10.93	-	9
PbCl	Lead chloride, cation	178.20	-8.63	-1.94	-1.94	-1.94	-1.94	-	5
PbCl	Lead chloride	3.60	-0.46	-6.60	-6.60	-6.60	-6.60	-	5
PbC3H9Cl	Trimethyllead chloride	-1.90	20.10	24.11	9.41	7.92	7.92	-	9
PbCl2	Lead dichloride, cation	195.10	19.55	-7.70	-7.62	-7.71	-7.71	-	5
PbCl2	Lead dichloride	-41.60	13.44	7.80	7.90	7.60	7.60	-	5
PbH4S2Cl2	Pb(IV)Cl2.2(H2S)	453.70	11.69	-10.80	-10.69	-12.37	-12.38	-	9
PbCl4	Lead tetrachloride	-132.00	163.42	99.76	100.56	98.84	98.84	-	7
PbC6H5Cl5	Pb(IV)Cl5C(2-) (FEBGOI01)	-123.20	68.13	-18.62	-15.94	-19.68	-19.75	-	9
PbBr	Lead bromide	16.95	-3.57	1.61	1.61	1.61	1.61	-	5
PbBr2	Lead dibromide	-24.95	13.14	10.35	10.41	10.01	10.01	-	5
PbC4H12S2Br2O2	Pb(II)Br2O2 (BRDMSP)	-117.70	-26.61	5.48	-10.95	-13.20	-15.27	-	9
PbI	Lead iodide	25.75	-12.43	-2.42	-2.42	-2.42	-2.42	-	5
PbI2	Lead diiodide	-0.76	-3.85	3.84	3.88	3.28	3.28	-	5
PbC12H24I2O6	Pb(II)O6I2 (TOJPIR)	-267.70	-2.85	-0.17	-6.93	-16.84	-17.35	-	9
PbI6	Pb(IV)I6(2-) (FOLLIB)	-67.20	-15.41	1.26	1.93	-4.96	-5.01	-	9
Pb2	Lead, dimer	79.50	7.64	-23.49	-23.49	-23.49	-23.49	-	5
Pb2C6H18	Hexamethyldiplumbane	38.71	18.86	16.84	-12.49	-14.38	-14.38	-	104
Pb2C8N4S4	Pb(II)S3 (GIGBIH)	217.20	-7.29	-21.07	-17.02	-20.74	-20.76	-	9
Bi	Bismuth, dication	606.10	6.12	-1.59	-1.59	-1.59	-1.59	-	3
Bi	Bismuth, cation	218.10	19.47	23.98	23.98	23.98	23.98	-	4
Bi	Bismuth, atom	50.10	0.00	0.00	0.00	0.00	0.00	-	1
BiH3	Bismuth trihydride	25.60	2.70	2.80	2.84	2.83	2.83	-	9
BiC3H9	Trimethylbismuth	46.10	-2.26	13.97	-1.49	-2.22	-2.22	-	15
BiC6H15	Triethylbismuth	51.60	-22.06	6.93	-13.30	-14.50	-14.51	-	15
BiC18H15	Triphenylbismuth	138.60	-5.26	-6.89	-1.77	-6.74	-6.75	-	15
BiNH4	BiH2-NH2	48.10	0.14	-4.09	-7.41	-7.49	-7.49	-	9
BiC6H9O6	Bi(III)O6 (JUJVUF)	-253.10	-14.10	15.58	3.42	1.55	1.55	-	9
BiC16N4H24O8	Bi(III)O4N4(-) (HADRAG)	-326.00	-4.55	-0.89	-9.70	-22.84	-22.86	-	9
BiF	Bismuth fluoride	-7.02	-0.98	25.51	25.51	25.51	25.51	-	82
BiC2H6F	Dimethyl bismuth fluoride	-14.80	7.08	16.97	6.88	6.39	6.39	-	9
BiC24H20F	Bi(V)C4F (ILIKAP)	171.70	5.51	-12.14	-3.68	-12.02	-12.05	-	9
BiF2	Bismuth difluoride	-47.20	-6.38	-1.18	-1.12	-1.20	-1.20	-	9
BiC18H15F2	Bi(V)C2F3 (XULFUF)	76.10	2.12	-11.25	-5.80	-10.62	-10.64	-	9
BiF3	Bismuth trifluoride	-89.50	5.97	1.69	1.88	1.65	1.65	-	9
BiF4	BiF4(-)	-230.00	18.96	2.76	2.96	2.69	2.69	-	9
BiF6	BiF6(-)	-224.90	-16.46	16.89	17.80	16.79	16.79	-	9
BiC4N2H12S2	Bi(III)N2S2(+) (FEMWUP)	145.90	13.04	8.42	-2.24	-4.35	-4.36	-	9
BiC6N3H18S3	Bi(III)N3S3 (FEMWOJ)	4.10	10.37	11.73	-3.71	-7.75	-7.66	-	9
BiC10H11S4O2	Bi(III)S4C (BENXUN)	-10.80	25.16	10.19	5.78	1.55	1.48	-	9
BiC6N12H24S6	Bi(III)S6(3+) (CLBITU)	546.40	-13.28	-4.70	-20.54	-33.07	-33.95	-	9
BiC6H9S6O3	Bi(III)S6 (FEXMAW)	-82.90	40.17	19.53	9.66	6.07	6.03	-	9
BiCl	Bismuth chloride	6.00	20.23	12.40	12.40	12.40	12.40	-	82
BiC2H6Cl	Dimethyl bismuth chloride	0.80	7.52	19.50	9.49	8.72	8.73	-	9
BiC4H10Cl	Diethyl bismuth chloride	-8.70	6.54	27.84	14.63	13.44	13.43	-	9
BiC11N2H11Cl2	Bi(III)N2CCl2 (EDIGED)	28.40	-4.11	10.73	9.77	4.42	4.57	-	9
BiCl3	Bi(III)Cl3 (FAPYOK)	-40.40	-9.63	-10.21	-9.94	-10.83	-10.83	-	9
BiCl3	Bismuth trichloride	-40.40	-9.63	-10.21	-9.94	-10.83	-10.83	-	9
BiCl4	Bi(III)Cl4(-) (FERCBI10)	-160.80	2.40	1.30	2.16	1.04	1.04	-	9
BiCl4	BiCl4(-)	-160.40	2.00	0.90	1.76	0.64	0.64	-	9
BiCl6	BiCl6(-)	-120.70	30.34	6.06	6.85	3.56	3.54	-	9
BiCl6	Bi(III)Cl6(3-) (ACAYAF)	-127.40	32.69	3.07	4.90	1.52	1.52	-	9
BiSe	Bismuth selenide	42.00	4.89	-1.47	-1.47	-1.47	-1.47	-	3
BiC16N2H15Br2	Bi(III)CN2Br2 (BIMHUA)	68.40	1.83	-2.61	5.71	11.73	-2.95	-	9
BiBr3	Bismuth tribromide	-23.50	2.32	-5.50	-5.28	-6.52	-6.51	-	9
BiC8H20S4Br3	Bi(III)S4Br3 (KIGDIN)	-86.80	5.31	38.88	20.48	11.12	11.05	-	9
BiBr6	Bi(III)Br6(3-) (DEJLUZ)	-95.10	11.93	-0.26	1.82	-2.52	-2.53	-	9
BiI2Cl2	Bi(III)Cl2I2(-) (JAJFEG)	-126.20	-13.10	4.37	5.31	4.04	4.04	-	9
BiI3	Bismuth triiodide	2.50	-9.07	2.83	3.20	1.55	1.54	-	9
BiC15N3H15I3	Bi(III)N3I3 (BIMCUV)	71.30	-6.38	1.92	9.61	0.02	-0.45	-	9
BiI4	Bi(III)I4(-) (PICIBI)	-92.90	-4.99	7.88	8.94	7.45	7.45	-	9
BiI6	Bi(III)I6(3-) (KOQCAU)	-44.10	-19.71	-24.68	-22.24	-27.28	-27.32	-	9
Bi2	Bismuth, dimer	52.50	15.09	10.12	10.12	10.12	10.12	-	3
Bi2F4	Bi2F4	-127.50	18.73	-11.70	-11.30	-11.46	-11.46	-	9
Bi2F6	Bi2F6	-200.80	-6.41	-9.71	-9.09	-9.67	-9.67	-	9
Bi2Cl4	Bi2Cl4	-61.40	-12.67	-12.41	-11.33	-12.11	-12.11	-	9
Bi2Cl6	Bi2Cl6	-91.80	-27.92	-14.02	-12.99	-15.04	-14.83	-	9
Bi2Cl8	Bi(III)Cl5(2-) (KAMWOK)	-284.20	4.07	4.86	7.31	3.35	3.33	-	9
Bi2Br4	Bi2Br4	-39.40	4.17	-4.50	-3.34	-4.44	-4.44	-	9
Bi2Br6	Bi2Br6	-54.90	-2.23	-7.22	-6.07	-8.95	-8.97	-	9
Bi2I4	Bi2I4	-5.10	-11.89	3.20	4.47	2.87	2.87	-	9
Bi2I6	Bi2I6	-3.00	-19.44	-1.99	-0.56	-5.80	-5.87	-	9

1: "CRC Handbook of Chemistry and Physics," 60th Edition, R. C. Weast, (Ed.), CRC Press, Boca Raton, FL, 1980.

2: Element in its standard state.

3: D. D. Wagman, W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, R. L. Nuttall, J. Phys. Chem. Ref. Data Suppl. 11, 2 (1982).

4: C.E. Moore, "Atomic Energy Levels", Natl. Bur. Stand., U.S. Circ. 467, 1958.

5: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).

6: M. Sana, G. Leroy, and C. Wilante, Organometallics, 10, 264 (1991)

7: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.

8: M. D. Harmony, V. W. Laurie, R. L. Kuczkowsky, R. H. Schwendeman, D. A. Ramsay, F. J. Lovas, W. J. Lafferty, A. G. Maki, J. Phys. Chem. Ref. Data 8, 3 (1979).

9: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.

10: L. A. Curtiss, J. A. Pople, J. Chem. Phys., 90, 4314 (1989).

11: M. F. Guest, J. B. Pedley, M. Horn, J. Chem. Thermodyn., 1, 345 (1969).

12: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.

13: No reference available, but data are consistent with other data.

14: M. T. Bowers, "Gas Phase Ion Chemistry," Vol. 2 (Academic Press, New York, (1979).

15: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.

16: F. P. Lossing, Can J. Chem., 49, 357 (1971).

17: H. Halim, N. Heinrich, W. Koch, J. Schmidt, G. Frenking, J. Comp. Chem., 7, 93 (1986), references therein.

18: S. Schroder, W. Thiel, J. Am. Chem. Soc., 107, 4422 (1985). "BEST" ab-initio involving at least MP2 correction to 6-31G* wavefunctions.

19: J. C. Traeger, R. G. McLoughlin, J. Am. Chem. Soc., 103, 3647 (1981).

20: J. L. Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl, F. H. Field, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand., No. 26 (1969).

21: E. Anders, R. Koch, and P. Freunscht, J. Comp. Chem., 14, 1301-1312 (1993).

22: D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.

23: J. B. Pedley, B. S. Iseard, "CATCH Tables of Silicon Compounds," University of Sussex, 1972

24: J. E. Bartmess, R. T. McIver, "Gas Phase Ion Chemistry," Academic Press, New York, 1979, Vol. II.

25: R. B. Turner, P. Goebel, B. J. Mallon, W. von E. Doering, J. F. Coburn, M. Pomerantz, J. Am. Chem. Soc., 90, 4315 (1968).

26: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).

27: W. D. Good, R. T. Moore, A. G. Osborn, D. R. Douslin, J. Chem. Thermodyn., 6, 303 (1974).

28: J. M. Harris, S. G. Shafer, S. D. Worley, J. Comput. Chem., 3, 208 (1982).

29: J. B. Pedley, R. D. Naylor, and S. P. Kirby, "Thermochemical Data of Organic Compounds", second edition, University of Sussex, 1986.

30: J. L. Abboud, W. J. Hehre, R. W. Taft, J. Am. Chem. Soc., 94, 6072 (1972).

31: G. Vincow, H. J. Dauben, F. R. Hunter, W. V. Volland, J. Am. Chem. Soc., 91, 2823 (1969).

32: P. v. R. Schleyer, J. E. Williams, K. R. Blanchard, J. Am. Chem. Soc., 92, 3277, (1970).

33: G. M. Kolyakova, I. B. Rabinovich, E. N Zoria, Dokl. Akad. Nauk SSSR, 209, 616 (1973).

34: Average value from two determinations: M. Mansson, N. Rapport, E. F. Westrum, J. Am. Chem. Soc., 92, 7296 (1970); R. S. Butler, A. S. Carson, P. G. Laye, W. V. Steele, J. Chem. Thermodyn. 3, 277 (1971).

35: 6-31G(d) basis set using the B3LYP Density Functional

36: P. Kebarle, R. Tamdagni, H. Kirooka, T. B. McMahon, Int. J. Mass Spectrom. Ion Phys., 19 71 (1976).

37: Pure and Applied Chemistry. Volume 61, Issue 6, Pages 10271031, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: 10.1351/pac198961061027, January 2009

38: C. Willis, F. P. Lossing, R. A. Back, Can. J. Chem. 54, 1 (1967). Note: S. N. Foner, R. L. Hudson, J. Chem. Phys., 68, 3162 (1978) give the heat of formation of diazine as 50.7 +/- 2 kcals/mole.

39: S. W. Benson, F. R. Cruickshank, D. M. Golden, G. R. Haugen, H. E. O'Neal, A. S. Rodgers, R. Shaw, R. Walsh, Chem. Rev., 69, 279 (1969).

40: M. W. Chase, J. L. Curnutt, A. T. Hu, H. Prophet, A. N. Syverud, L. C. Walker, J. Phys. Chem. Ref. Data, 3, 311, (1974).

41: D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).

42: G. Herzberg, "Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules," 2nd ed, Van Nostrand, New York, N.Y., 1950.

43: R. Thomson, F. W. Dalby, Can J. Phys., 47, 1155 (1969).

44: Yu. K. Knobel, E. A. Miroschnichenko, Yu. A. Lebedev, Dokl. Akad. Nauk SSSR, 190, 348 (1970).

45: B. I. Istomin, V. Palm, Reakts. Sposobnosi Org. Soedin., 10, 583 (1973).

46: D. Hwang, M. Tamura, T. Yoshida, N. Tanaka, F. Hosoya, J. Energetic Matls, (1989) in press.

47: G. A. Carpenter, M. F. Zimmer, E. E. Baroody, R. A. Robb, J. Chem. Eng. Data, 15, 553 (1970).

48: R. J. Blint, T. B. McMahon, J. L. Beauchamp, J. Am. Chem. Soc., 96, 1269 (1974).

49: A. S. Rodgers, J. Chao, R. C. Wilhoit, B. J. Zwolinski, J. Phys. Chem. Ref. Data, 3, 117 (1974).

50: R. F. Lake, H. Thompson, Proc. R. Soc. London, Ser. A, 315, 323 (1970).

51: D. P. Ridge, J. Am. Chem. Soc., 97, 5670 (1975).

52: J. Berkowitz, P. M. Dehmer, W. A. Chupka, J. Chem. Phys., 59, 925 (1973).

53: J. A. Pople, L. A. Curtiss, J. Chem. Phys. 90, 2833 (1989). Ref. gives -19.9 kcal/mol for calculated heat of formation of HOF at 0K.

54: J. Vogt, J. L. Beauchamp, J. Am. Chem. Soc., 97, 6682 (1975).

55: P. W. Harland, J. L. Franklin, J. Chem. Phys., 61, 1621 (1974).

56: D. R. Stull, H. Prophet, Natl. Stand., Ref. Data Ser. (U.S., Natl. Bur. Stand.) NSRDS-NBS 37, 1971.

57: E. C. Wu, A. S. Rodgers, J. Phys. Chem.; 78, 2315 (1974).

58: Private Communication by Dr Dave Dixon, DuPont.

59: A. S. Gordon, Int. J. Chem. Kinet., 4, 541 (1972).

60: S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, "Gas Phase Ion and Neutral Thermochemistry", J. Phys. Chem., i Ref. Data, Suppl. 1, 17 (1988).

61: W. J. Pietro, M. M. Francl, W. J. Hehre, D. J. DeFrees, J. A. Pople, J. S. Binkley, J. Am. Chem. Soc., 104, 5039 (1982).

62: M. Steinberg and K. J. Schofield, J. Chem. Phys., 94, 3901 (1991)

63: A. B. Sannigrahi, P. K. Nandi, and P. v.R. Schleyer, (ab initio calc'n.) J. Am. Chem. Soc., 116, 7225 (1994).

64: P. Gardner S. R. Preston, R. Siertsema, and F. Steele, J. Comp. Chem., 14, 1523 (1993).

65: L. Operti, E. C. Tews, T. J. Macmahon, B. S. Freiser, J. Am. Chem. Soc., 111, 9152 (1989).

66: M. Ribeiro, "Proceedings of the 11th Summer School on Coordination Chemistry and Catalysis", J. Ziolkowski, Ed., World Scientific, Singapore (1988).

67: M. R. Nimlos, G. B. Ellison, J. Am. Chem. Soc., 108, 6522-6529 (1986).

68: R. Walsh, Acc. Chem. Res., 14, 246 (1981)

69: W. C. Steele, L. D. Nichols, F. G. A. Stone, J. Am. Chem. Soc., 84, 4441 (1962)

70: J. B. Pedley, G. Rylance, "Sussex-N.P.L. Computer Analysed Thermochemical Data: Organic and Organometallic Compounds," Sussex University, 1977.

71: W. V. Steele, J. Chem. Thermo., 15, 595 (1983).

72: H. B. Schlegel, J. Phys. Chem., 88, 6254 (1984).

73: J. W. Larson, T. B. McMahon, J. Am. Chem. Soc., 107, 766 (1985).

74: R. Walsh, J. Chem. Soc.; Faraday I, 79, 2233 (1983).

75: P. Potzinger, A. Ritter, J. Krause, Z. Naturforsch., Teil A, 30, 347, (1975).

76: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).

77: Y. Wada, R. W. Kiser, J. Phys. Chem., 68, 2290 (1964).

78: M. Henchman, A. A. Viggiano, J. F. Paulson, A. Freeman, J. Wormhoudt, J. Am. Chem. Soc., 107, 1253 (1985).

79: P. Winget, et.al., Theor. Chim. Acta. 110, 254, (2003)

80: E. C. Penski, E. S. Domalski, CRDEC-TR-87063, (1987).

81: G. Pilcher, "The Chemistry of Organophosphorus Compounds", F. R. Hartley, Ed., Wiley, New York, 1989.

82: I. Barin, O. Knacke, O. Kubaschewski, "Thermochemical Properties of Inorganic Compounds", Springer-Verlag, Berlin, 1977.

83: J. J. Grabowski, L. Zhang, J. Am. Chem. Soc., 111, 1193 (1989).

84: H. Mackle, P. A. G. O'Hare, Tetrahedron, 19, 961 (1963).

85: J. V. Davis, S. Sunner, Acta Chem. Scand., 16, 1870 (1962).

86: M. Mansson, S. Sunner, Acta Chem. Scand., 16, 1863 (1962).

87: P. Winget, C. Selcuki, A. H. C. Horn, B. Martin, T. Clark, Theor. Chem. Acc., 110, 254 (2003)

88: Reference faulty

89: H. Mackle, R. T. B. McLean, Trans. Faraday Soc., 59, 669 (1963).

90: Molecular Constants of Inorganic Compounds, K. S. Krasnov, Ed., Khimia, Leningrad, (1979) (in Russian).

91: J. C. Baldwin, M. F. Lappert, J. B. Pedley, J. S. Poland, J. Chem. Soc., Dalton Trans., 1943 (1972).

92: CODATA, J. Chem. Thermod., 10, 903 (1978).

93: NBS Technical Note 270-3, Jan. (1968).

94: "Spectroscopic Properties of Inorganic and Organometallic Compounds", Royal Society of Chemistry, Spottiswoode Ballantyne Ltd., Colchester and London, 1980, Vol. 14.

95: D. C. Frost, C. A. McDowell, D. A. Vroom, J. Chem. Phys., 46, 4255 (1967).

96: Natl. Bur. Stand. Selected Values of Chemical and Thermodynamic Properties, Rossini, 1st Feb. (1952).

97: R. L. De Kock, B. R. Higginson, D. R. Lloyd, A. Breeze, D. W. J. Cruickshank, D. R. Armstrong, Mol. Phys., 24, 1059 (1972).

98: M. Farber, R. D. Srivastava, Chem. Phys. Lett., 60, 216, (1979).

99: S. A. Kudchadker, A. P. Kudchadker, J. Phys. Chem. Ref. Data, 4, 457 (1975).

100: "Gmelins Handbuch der anorganischen Chemie", Zinn, Thiel C1, Verlag Chemie, GMBH, Weinheim, 1972.

101: G. A. Nash, H. A. Skinner, W. F. Stack, Trans. Faraday Soc., 61, 640 (1965).

102: H. A. Skinner, Adv. Organomet. Chem., 2, 49 (1964).

103: F. E. Saalfeld, H. Svec, J. Inorg. Chem., 2, 46 (1963).

104: M. F. Lappert, J. B. Pedley, J. Simpson, T. R. Spalding, J. Organomet. Chem., 29, 195 (1971).