Errors in Heat of Formation

Date: Mon Jul 10 12:42:51 2023 Errors in Heat of Formation

Errors in Calculated Heats of Formation (kcal/mol)

Empirical	Name	Expt.	PM6-ORG	PM6-D3H4	PM6-D3H4X	PM6	PM7	Ref.
H	Hydrogen, atom	52.10	0.00	0.00	0.00	0.00	0.00	1
H2	Hydrogen	0.00	-40.21	-0.27	-0.27	-25.73	-32.01	2
C	Carbon, atom	170.89	0.00	0.00	0.00	0.00	0.00	1
CH	Methylidyne	142.40	-4.66	-0.95	-0.95	-0.95	-3.24	3
CH2	Methylene, singlet	99.80	0.43	7.81	7.81	6.10	3.08	4
CH3	Methyl, cation	261.00	-8.54	-0.58	-0.58	-3.70	-8.68	5
CH4	Methane	-17.89	3.19	16.08	16.08	5.60	3.49	6
C2H2	Acetylene	54.34	4.78	2.38	2.38	2.41	2.80	6
C2H3	Vinyl, cation	266.00	-7.06	-8.54	-8.54	-10.49	-11.53	7
C2H3	Vinyl	59.60	-0.17	-0.85	-0.85	-2.24	-1.61	7
C2H4	Ethylene, cation	257.00	-11.49	-7.95	-7.95	-10.40	-11.31	8
C2H4	Ethylene	12.45	1.39	6.36	6.36	3.26	1.41	6
C2H4	Methylmethylene	90.30	-9.30	-4.83	-4.83	-10.03	-11.41	9
C2H5	Ethyl, cation	216.00	2.48	6.27	6.27	-0.12	-1.52	10
C2H5	Ethyl radical	25.00	-9.78	-1.20	-1.20	-7.81	-8.08	11
C3	Carbon, trimer	196.00	-9.59	-18.05	-18.05	-18.05	-19.86	4
C3H3	Cyclopropenyl, cation	257.00	5.59	11.16	11.16	11.25	14.21	8
C3H3	Propynyl, cation	281.00	-3.34	0.30	0.30	-0.60	-1.13	8
C3H4	Allene	45.63	-4.96	-5.39	-5.39	-8.11	-8.78	6
C3H4	Cyclopropene	66.20	-1.87	-3.86	-3.86	-5.28	-2.99	6
C3H4	Propyne	44.39	3.76	5.75	5.75	0.97	1.59	6
C3H5	Allyl, cation	226.00	0.05	6.62	6.62	4.17	2.53	8
C3H5	Cyclopropyl, cation	235.00	22.32	19.09	19.09	15.53	18.34	8
C3H5	Propenyl, cation	237.00	-7.77	-8.98	-8.98	-15.39	-14.30	8
C3H5	Allyl	40.00	-12.59	-5.87	-5.87	-8.74	-8.64	7
C3H6	Cyclopropane	12.73	0.81	3.36	3.36	-1.48	-0.71	6
C3H6	Propene	4.88	-0.23	7.41	7.41	0.74	-0.69	6
C3H7	i-Propyl radical	16.80	-11.77	-0.91	-0.91	-11.02	-11.01	11
C3H8	Propane	-24.83	0.84	16.19	16.19	3.86	1.74	6
C4	Carbon, tetramer	232.00	10.10	3.51	3.51	3.62	4.19	4
C4H2	Diacetylene	113.00	2.54	-2.34	-2.34	-2.15	-0.29	12
C4H4	Vinylacetylene	72.80	-1.44	-2.48	-2.48	-3.68	-3.09	12
C4H6	1,2-Butadiene	38.80	-6.45	-2.50	-2.50	-8.66	-9.82	6
C4H6	1,3-Butadiene	26.01	1.38	5.34	5.34	2.45	1.16	6
C4H6	1-Butyne	39.50	3.72	8.24	8.24	1.66	2.17	6
C4H6	2-Butyne	34.70	2.48	9.97	9.97	0.43	0.62	6
C4H6	Bicyclobutane	51.90	11.74	10.45	10.45	7.61	13.64	6
C4H6	Cyclobutene	37.45	-4.29	-0.68	-0.68	-3.69	-0.26	13
C4H6	Methyl cyclopropene	58.20	-4.27	-1.99	-1.99	-8.05	-5.05	6
C4H6	Methylenecyclopropane	47.92	-8.25	-7.93	-7.93	-12.09	-9.82	6
C4H7	2-Butenyl, cation	200.00	5.58	11.04	11.04	4.78	4.92	8
C4H7	Cyclobutyl, cation	213.00	6.35	7.64	7.64	2.29	6.62	8
C4H8	1-Butene	-0.20	0.52	9.68	9.68	1.43	-0.10	6
C4H8	cis-2-Butene	-1.86	-2.06	9.40	9.40	-0.64	-2.25	6
C4H8	Cyclobutane	6.78	-12.64	-3.39	-3.39	-10.29	-9.06	6
C4H8	Isobutene	-4.30	-0.35	10.80	10.80	-0.75	-1.35	6
C4H8	trans-2-Butene	-3.00	-1.33	9.70	9.70	-0.46	-2.08	6
C4H9	Isobutyl, cation	176.00	-4.49	-0.72	-0.72	-16.14	-12.39	8
C4H9	Isobutyl	4.50	-9.75	5.52	5.52	-9.52	-9.02	11
C4H10	Isobutane	-32.41	2.33	20.40	20.40	4.90	3.46	6
C4H10	n-Butane, trans	-30.36	1.32	18.25	18.25	4.32	2.15	6
C5H5	Cyclopentadienyl, anion	21.30	1.74	-4.41	-4.41	-3.76	-9.07	14
C5H6	Cyclopentadiene	32.10	-0.98	0.91	0.91	-0.03	0.19	13
C5H8	1,2-Dimethyl cyclopropene	46.40	-2.84	4.50	4.50	-6.14	-2.95	15
C5H8	1,4-Pentadiene	25.30	-1.93	2.39	2.39	-1.88	-2.91	6
C5H8	1,cis-3-Pentadiene	19.10	-0.24	7.35	7.35	0.40	-0.68	6
C5H8	1,trans-3-Pentadiene	18.10	0.30	7.26	7.26	1.05	-0.27	6
C5H8	Bicyclo(2.1.0)-pentane	37.30	-3.78	-1.41	-1.41	-5.83	-0.40	15
C5H8	Cyclopentene	8.30	-4.23	1.47	1.47	-3.22	-2.92	13
C5H8	Isoprene	18.00	0.86	9.37	9.37	1.34	0.50	16
C5H8	Methylene cyclobutane	29.10	-13.41	-7.99	-7.99	-13.98	-10.67	17
C5H8	Spiropentane	44.30	-5.41	-5.68	-5.68	-11.10	-5.82	6
C5H9	Cyclopentyl, cation	188.00	2.83	4.81	4.81	-2.29	-0.54	18
C5H10	2-Methyl-2-butene	-9.92	-2.83	12.84	12.84	-2.19	-3.55	19
C5H10	cis-2-Pentene	-6.14	-2.49	10.73	10.73	-1.04	-2.75	20
C5H10	cis-Dimethylcyclopropane	1.30	-1.74	7.92	7.92	-3.52	-1.46	15
C5H10	Cyclopentane	-18.30	-4.06	6.82	6.82	-1.83	-1.65	13
C5H10	trans-2-Pentene	-7.90	-1.37	11.71	11.71	-0.05	-1.86	6
C5H12	Isopentane	-36.80	1.83	22.34	22.34	5.12	3.34	19
C5H12	n-Pentane	-35.10	1.02	19.57	19.57	4.08	1.81	6
C5H12	Neopentane	-40.30	3.44	25.44	25.44	5.28	4.77	6
C6H6	Benzene	19.81	2.19	3.79	3.79	4.38	3.15	6
C6H6	Fulvene	47.50	4.87	6.74	6.74	6.20	7.56	6
C6H8	(E)-1,3,5-Hexatriene	40.10	0.45	3.68	3.68	1.07	-0.09	19
C6H8	(Z)-1,3,5-Hexatriene	41.10	0.25	4.10	4.10	1.00	0.05	19
C6H8	1,3-Cyclohexadiene	25.40	-4.67	-3.34	-3.34	-6.07	-5.19	6
C6H8	1,4-Cyclohexadiene	25.00	-4.24	-3.69	-3.69	-6.27	-5.02	16
C6H10	1,2-Dimethylcyclobutene	19.80	-7.40	4.41	4.41	-7.75	-3.34	15
C6H10	1,5-Hexadiene	20.10	-1.64	4.15	4.15	-1.71	-2.92	6
C6H10	1-Methyl cyclopentene	-1.05	-4.61	4.87	4.87	-4.49	-3.73	19
C6H10	3-Methyl cyclopentene	2.31	-4.17	4.26	4.26	-3.48	-2.84	19
C6H10	4-Methyl cyclopentene	3.50	-5.21	2.70	2.70	-5.05	-4.28	19
C6H10	Bicyclopropyl	30.90	0.87	-0.20	-0.20	-5.93	-1.42	6
C6H10	Cyclohexene	-1.08	-2.38	3.26	3.26	-2.93	-2.27	6
C6H11	Cyclohexyl, cation	177.00	5.70	7.41	7.41	-1.12	1.11	18
C6H12	1-Hexene	-10.06	0.29	12.65	12.65	1.26	-0.38	19
C6H12	2,3-Dimethyl-1-butene	-15.74	0.57	18.13	18.13	2.09	0.96	19
C6H12	2,3-Dimethyl-2-butene	-16.80	-1.13	19.67	19.67	-2.93	-3.66	19
C6H12	(Z)-3-Methyl-2-pentene	-14.79	-2.41	16.22	16.22	-0.49	-2.22	19
C6H12	4-Methyl-1-pentene	-11.82	0.58	14.73	14.73	1.88	0.52	19
C6H12	Cyclohexane	-29.49	0.55	11.81	11.81	1.98	2.06	13
C6H14	2,2-Dimethyl butane	-44.35	3.02	28.32	28.32	6.34	5.26	19
C6H14	2,3-Dimethyl butane	-42.49	2.54	26.69	26.69	6.10	4.40	19
C6H14	2-Methyl pentane	-41.66	1.66	23.70	23.70	4.94	3.01	19
C6H14	3-Methyl pentane	-41.10	1.44	24.42	24.42	5.43	3.28	16
C6H14	n-Hexane	-39.92	0.79	20.94	20.94	3.88	1.56	6
C7H7	Benzyl, cation	212.00	8.00	12.96	12.96	12.47	13.60	21
C7H7	Tropylium, cation	209.00	2.01	6.24	6.24	6.51	9.41	22
C7H8	Cycloheptatriene	43.20	-4.45	-4.92	-4.92	-5.82	-4.65	13
C7H8	Norbornadiene	59.70	-4.24	-2.59	-2.59	-2.67	-0.56	15
C7H8	Toluene	11.99	0.90	6.39	6.39	2.21	1.21	6
C7H12	1,2-Dimethyl cyclopentene	-9.89	-5.36	9.42	9.42	-4.91	-4.26	19
C7H12	1-Ethyl cyclopentene	-5.98	-4.45	7.69	7.69	-3.28	-2.99	19
C7H12	1-Methyl cyclohexene	-19.42	6.81	16.32	16.32	5.41	6.20	19
C7H12	Norbornane	-12.40	0.26	9.24	9.24	1.81	3.12	23
C7H14	1,1-Dimethyl cyclopentane	-33.05	-1.95	15.32	15.32	-0.84	0.29	19
C7H14	1,2-cis-Dimethyl cyclopentane	-30.96	-2.81	14.22	14.22	-0.41	0.13	19
C7H14	1,2-trans-Dimethyl cyclopentane	-32.67	-1.98	13.97	13.97	-0.64	-0.02	19
C7H14	1,3-cis-Dimethyl cyclopentane	-31.93	-2.28	13.00	13.00	-1.57	-0.70	19
C7H14	1-Heptene	-14.89	0.07	14.04	14.04	1.09	-0.66	19
C7H14	Ethyl cyclopentane	-30.37	-3.13	12.16	12.16	-0.94	-0.84	19
C7H14	Methyl-cyclohexane	-36.99	2.03	15.75	15.75	2.83	3.10	19
C7H16	2,2,3-Trimethyl butane	-48.69	2.73	32.54	32.54	6.76	5.59	19
C7H16	2,2-Dimethyl pentane	-49.29	2.98	29.68	29.68	6.16	4.89	19
C7H16	2,3-Dimethyl pentane	-47.62	2.20	29.43	29.43	7.26	5.21	19
C7H16	2,4-Dimethyl pentane	-48.30	3.35	28.44	28.44	6.29	5.36	19
C7H16	2-Methyl hexane	-46.60	1.55	25.17	25.17	4.87	2.84	19
C7H16	3,3-Dimethyl pentane	-48.17	2.84	31.42	31.42	7.40	5.80	19
C7H16	3-Ethyl pentane	-45.34	1.72	26.41	26.41	6.22	3.53	19
C7H16	3-Methyl hexane	-45.96	1.25	25.76	25.76	5.20	2.95	19
C7H16	n-Heptane	-44.85	0.67	22.42	22.42	3.81	1.39	6
C8H8	Cubane	148.70	-41.68	-44.06	-44.06	-42.16	-23.06	6
C8H8	Cyclooctatetraene	70.70	-10.45	-13.65	-13.65	-12.30	-11.07	16
C8H8	Styrene	35.30	0.70	3.78	3.78	2.92	1.81	6
C8H10	Ethylbenzene	7.15	0.59	8.59	8.59	3.01	1.33	6
C8H10	m-Xylene	4.14	-0.33	8.76	8.76	-0.16	-0.77	6
C8H10	o-Xylene	4.56	-0.83	10.23	10.23	1.16	-0.23	6
C8H10	p-Xylene	4.31	-0.47	9.30	9.30	0.36	-0.61	6
C8H12	1,5-Cyclooctadiene	13.70	0.50	4.74	4.74	-0.89	0.00	19
C8H12	4-Vinyl cyclohexene	16.62	-2.33	0.72	0.72	-4.44	-3.59	19
C8H14	1-Octyne	19.29	3.70	14.51	14.51	1.64	1.94	19
C8H14	2,5-Dimethyl 2,4-hexadiene	-4.59	-2.46	16.52	16.52	-4.57	-5.01	19
C8H14	2-Octyne	15.24	1.78	16.34	16.34	0.29	0.36	19
C8H14	3,4-Dimethyl-(E,E)-2,4-hexadiene	-0.54	-3.99	16.99	16.99	-3.23	-5.29	19
C8H14	3,4-Dimethyl-(E,Z)-2,4-hexadiene	0.74	-8.03	10.95	10.95	-7.41	-9.47	19
C8H14	3,4-Dimethyl-(Z,Z)-2,4-hexadiene	-0.92	-7.26	11.96	11.96	-6.05	-8.59	19
C8H14	3-Octyne	14.94	2.10	17.49	17.49	1.26	1.24	19
C8H14	4-Octyne	14.36	2.59	17.78	17.78	1.45	1.66	19
C8H14	Bicyclo(2.2.2)-octane	-24.10	-0.59	7.75	7.75	-1.38	0.85	23
C8H16	1-Octene	-19.82	-0.05	15.52	15.52	1.02	-0.84	19
C8H16	Ethylcyclohexane	-41.05	1.19	17.31	17.31	2.76	2.57	19
C8H18	2,2,3,3-Tetramethyl butane	-53.99	3.72	39.10	39.10	7.38	6.61	19
C8H18	2,2,3-Trimethyl pentane	-52.60	2.27	34.09	34.09	6.43	4.89	19
C8H18	2,2,4-Trimethyl pentane	-53.57	2.20	32.00	32.00	5.41	4.40	19
C8H18	2,2-Dimethyl hexane	-53.71	2.34	30.62	30.62	5.58	4.16	19
C8H18	2,3,3-Trimethyl pentane	-51.73	2.19	35.00	35.00	7.01	5.43	19
C8H18	2,3,4-Trimethyl pentane	-51.97	2.45	34.11	34.11	7.48	6.30	19
C8H18	2,3-Dimethyl hexane	-51.13	0.68	29.40	29.40	5.69	3.50	19
C8H18	2,4-Dimethyl hexane	-52.44	2.01	29.63	29.63	5.87	3.85	19
C8H18	2,5-Dimethyl hexane	-53.21	2.33	29.38	29.38	5.79	4.02	19
C8H18	2-Methyl heptane	-51.50	1.40	26.62	26.62	4.77	2.64	19
C8H18	3,3-Dimethyl hexane	-52.61	2.36	32.29	32.29	6.70	4.96	19
C8H18	3,4-Dimethyl hexane	-50.91	3.65	31.63	31.63	6.48	4.45	19
C8H18	3-Ethyl hexane	-50.40	1.69	27.88	27.88	6.14	3.29	19
C8H18	3-Ethyl-2-methyl pentane	-50.48	2.63	30.78	30.78	6.63	4.13	19
C8H18	3-Ethyl-3-methyl pentane	-51.38	3.40	35.09	35.09	8.62	6.94	19
C8H18	3-Methyl heptane	-50.82	1.05	27.16	27.16	5.06	2.67	19
C8H18	4-Methyl heptane	-50.69	0.98	26.98	26.98	4.86	2.47	19
C8H18	n-Octane	-49.86	0.63	23.98	23.98	3.82	1.30	6
C9H10	alpha-Methyl styrene	28.27	-1.41	4.55	4.55	-0.05	-1.31	19
C9H10	Cyclopropyl benzene	36.02	2.02	1.22	1.22	-0.12	1.49	19
C9H18	1,3,5-Trimethyl cyclohexane	-51.48	4.51	23.23	23.23	4.27	4.76	19
C9H18	cis-cis-trans-1,3,5-Trimethyl cyclohexane	-49.37	2.31	22.62	22.62	3.37	3.95	19
C9H20	3,3-Diethylpentane	-55.41	0.40	35.82	35.82	8.18	5.17	6
C9H20	n-Nonane	-54.66	0.38	25.32	25.32	3.61	1.00	6
C10H8	Azulene	73.50	1.79	1.24	1.24	2.70	5.63	6
C10H8	Naphthalene	36.05	2.21	2.36	2.36	4.03	3.66	6
C10H10	1,4-Dicyclopropylbuta-1,3-diyne	134.30	8.95	2.30	2.30	-2.78	5.21	19
C10H10	1-Butynl benzene	59.42	3.54	8.64	8.64	3.32	3.97	19
C10H10	2a,4a,6a,6b-Tetrahydrocyclopentapentalene	53.10	-4.28	-8.57	-8.57	-5.89	-0.87	19
C10H10	Bulvalene	79.85	-11.05	-19.07	-19.07	-17.78	-9.71	19
C10H10	Diisopropenyldiacetylene	118.10	1.52	8.77	8.77	-3.01	-0.42	19
C10H10	Tricyclo[6.2.0.0]deca-1(8),2,6-triene	74.00	-11.75	-7.37	-7.37	-11.83	-2.52	19
C10H12	1,2,6,7-Cyclodecatetraene	85.11	-17.76	-19.45	-19.45	-23.81	-23.31	19
C10H12	Dispiro[2.2.2.2]deca-4,9-diene	72.30	-7.21	-11.64	-11.64	-16.10	-8.23	19
C10H12	Tetralin	6.22	-1.39	2.84	2.84	-1.98	-1.49	19
C10H14	(1-Methylpropyl) benzene	-4.17	0.90	15.02	15.02	4.75	2.68	19
C10H14	(2-Methylpropyl) benzene	-5.15	1.65	13.97	13.97	4.00	2.42	19
C10H14	1,2,3,4-Tetramethyl benzene	-8.61	-3.27	20.73	20.73	-1.27	-1.95	19
C10H14	1,2,3,4-Tetramethylfulvene	19.90	-7.14	14.57	14.57	-5.11	-3.76	19
C10H14	1,2,3,5-Tetramethyl benzene	-10.33	-2.65	16.81	16.81	-1.98	-3.22	19
C10H14	1,2,4,5-Tetramethyl benzene	-11.30	-0.64	19.23	19.23	-0.59	-1.62	19
C10H14	tert-Butyl benzene	-5.42	2.31	19.53	19.53	5.51	4.19	19
C10H14	Tetrahydrotriquinacene	3.00	-6.98	-4.17	-4.17	-8.51	-3.58	19
C10H16	1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene	-5.90	-8.21	16.34	16.34	-6.00	-5.62	19
C10H16	Adamantane	-31.90	2.50	6.91	6.91	-1.27	3.26	24
C10H16	Camphene	-6.80	2.50	17.55	17.55	3.10	5.10	19
C10H16	Perhydrotriquinacene	-24.46	-6.22	1.29	1.29	-6.80	-2.00	19
C10H18	1-Methyl-4-(1-methylethyl)-cyclohexene	-26.48	-0.79	18.72	18.72	-0.54	0.54	19
C10H18	4-Methyl-1-(1-methylethyl)-cyclohexene	-26.58	-2.59	15.41	15.41	-2.97	-2.62	19
C10H18	cis-Decalin	-40.45	5.92	16.36	16.36	4.30	6.54	19
C10H18	Spiro(4-5)decane	-34.68	-5.25	9.05	9.05	-4.63	-2.44	19
C10H18	trans-Decalin	-43.54	2.75	12.96	12.96	1.27	3.12	19
C10H20	(E)-2,2,5,5-Tetramethyl-3-hexene	-39.90	2.08	32.51	32.51	4.09	3.21	19
C10H20	(Z)-2,2,5,5-Tetramethyl-3-hexene	-30.30	-1.37	31.41	31.41	0.12	0.84	19
C10H20	1-Decene	-29.78	-0.18	18.58	18.58	0.98	-1.08	19
C10H20	Butyl cyclohexane	-50.95	1.02	20.28	20.28	2.62	2.25	19
C10H20	Pentyl cyclopentane	-45.15	-3.55	16.46	16.46	-1.25	-1.48	19
C10H22	2,2,5,5-Tetramethylhexane	-68.00	4.50	40.81	40.81	7.89	7.04	19
C10H22	3,3,4,4-Tetramethylhexane	-63.46	5.75	47.32	47.32	11.36	9.91	19
C10H22	n-Decane	-59.67	0.34	26.88	26.88	3.62	0.91	19
C11H16	Pentamethylbenzene	-16.10	-0.10	25.20	25.20	-2.06	-2.90	19
C11H22	1,1,4-Trimethylcycloheptane	-50.26	0.66	27.14	27.14	1.52	2.49	19
C11H22	Hexyl cyclopentane	-50.07	-3.64	17.93	17.93	-1.32	-1.66	19
C11H22	Pentyl cyclohexane	-55.88	0.90	21.78	21.78	2.53	2.00	19
C11H24	Undecane	-64.60	0.22	28.36	28.36	3.55	0.74	19
C12H8	Acenaphthylene	61.60	6.46	6.08	6.08	8.78	10.55	19
C12H8	Biphenylene	100.48	-2.12	-4.36	-4.36	-2.14	5.79	19
C12H10	Acenaphthene	37.40	-0.82	0.07	0.07	-0.46	1.10	19
C12H10	Biphenyl	43.53	0.40	0.87	0.87	3.49	2.07	6
C12H18	Hexamethylbenzene	-18.50	-4.40	25.67	25.67	-5.37	-6.12	19
C12H24	Hexylcyclohexane	-60.80	0.74	23.17	23.17	2.42	1.78	19
C12H26	n-Duodecane	-69.24	-0.19	29.55	29.55	3.18	0.27	6
C13H10	Fluorene	41.83	4.03	4.42	4.42	5.93	7.18	19
C13H28	Tri-t-butylmethane	-56.20	6.01	59.61	59.61	3.99	6.74	19
C13H28	Tridecane	-74.45	-0.03	31.31	31.31	3.39	0.38	19
C14H10	Anthracene	55.20	3.22	1.48	1.48	4.29	5.17	6
C14H10	Diphenylethyne	92.00	6.72	5.23	5.23	7.66	8.61	19
C14H10	Phenanthrene	49.50	3.13	2.69	2.69	4.78	5.08	6
C14H12	9,10-Dihydro-phenanthrene	37.07	-0.42	0.06	0.06	-0.35	0.04	19
C14H12	9-Methyl-9H-fluorene	35.38	4.23	8.65	8.65	7.29	7.95	19
C14H12	Stilbene	53.36	4.94	5.93	5.93	7.33	6.35	19
C14H14	1,2,3,4-Tetrahydrophenanthrene	22.07	0.06	3.41	3.41	-0.52	0.68	19
C14H14	4,4'-Dimethylbiphenyl	26.60	-0.98	7.52	7.52	0.63	-0.51	19
C14H14	Bibenzyl	32.41	1.80	3.89	3.89	3.64	2.01	19
C14H16	1,4,5,8-Tetramethynaphthalene	19.50	-4.98	14.13	14.13	-4.22	-3.95	19
C14H18	1,2,3,4,5,6,7,8-Octahydro-anthracene	-8.90	-3.32	3.69	3.69	-6.45	-4.05	19
C14H20	Diadamantane	-34.87	4.10	1.03	1.03	-5.09	2.80	19
C14H24	1,3,5,7-Tetramethyladamantane	-68.00	10.40	28.68	28.68	2.78	8.83	19
C14H28	(E)-3,4-Di-tert-butyl-3-hexene	-40.22	-4.74	43.78	43.78	-6.19	-7.04	19
C14H28	Cyclotetradecane	-57.18	-4.49	18.39	18.39	-7.34	-7.89	19
C14H28	n-Nonylcyclopentane	-64.85	-4.02	22.36	22.36	-1.55	-2.20	19
C14H28	Octylcyclohexane	-70.65	0.49	26.10	26.10	2.26	1.42	19
C14H30	3,3,4,4-Tetraethylhexane	-63.46	1.94	55.96	55.96	7.11	5.98	19
C14H30	Octamethylhexane	-59.35	3.84	65.95	65.95	4.56	5.08	19
C14H30	Tetradecane	-79.38	-0.15	32.79	32.79	3.32	0.21	19
C15H12	4-Methylphenanthrene	46.80	2.43	5.73	5.73	3.11	3.37	19
C15H22	1-Methyldiadamantane	-39.85	3.11	5.26	5.26	-6.00	1.85	19
C15H22	3-Methyladamantane	-37.60	1.17	2.21	2.21	-7.26	0.26	19
C15H22	4-Methyldiadamantane	-43.53	5.64	6.02	6.02	-4.53	3.94	19
C15H22	6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-	-24.90	-1.85	25.63	25.63	0.64	0.79	19
C15H30	n-Nonylcyclohexane	-75.58	0.38	27.59	27.59	2.20	1.25	19
C15H32	Pentadecane	-84.81	0.23	34.77	34.77	3.75	0.53	19
C16H10	Fluoranthene	69.78	3.61	2.94	2.94	6.94	9.20	19
C16H10	Pyrene	53.94	6.15	3.82	3.82	7.54	8.65	19
C16H14	2,7-Dimethylphenanthrene	34.20	0.02	7.37	7.37	0.03	0.78	19
C16H14	4,5,9,10-Tetrahydropyrene	21.60	6.62	5.85	5.85	3.53	5.69	19
C16H14	9,10-Dimethylphenanthrene	40.00	1.17	9.65	9.65	-0.39	-0.07	19
C16H16	(2.2)Metaparacyclophane	52.18	-8.38	-5.09	-5.09	-5.69	-8.87	19
C16H16	[2.2]Metacyclophane	40.70	2.56	5.64	5.64	4.32	0.91	19
C16H16	[2.2]Paracyclophane	58.48	-11.30	-7.14	-7.14	-7.52	-10.86	19
C16H18	1,2,3,6,7,8-Hexahydropyrene	9.73	2.52	1.40	1.40	-4.00	-0.11	19
C16H28	Tricyclo[8.2.2.2]-hexadecane	-36.40	6.50	22.18	22.18	-2.43	3.60	19
C16H32	1-Hexadecene	-59.37	-0.89	27.47	27.47	0.55	-2.10	19
C16H32	Decylcyclohexane	-80.51	0.25	29.06	29.06	2.12	1.08	19
C16H32	n-Undecylcyclopentane	-74.70	-4.30	25.30	25.30	-1.71	-2.55	19
C17H34	n-Dodecylcyclopentane	-79.63	-4.41	26.78	26.78	-1.79	-2.72	19
C17H34	Undecylcyclohexane	-85.43	0.11	30.52	30.52	2.04	0.89	19
C17H36	Heptadecane	-94.15	-0.53	37.20	37.20	3.08	-0.33	19
C18H14	p-Terphenyl	66.60	-0.85	-1.40	-1.40	3.29	1.39	19
C18H18	2,5-Diphenyl-1,5-hexadiene	68.00	-7.97	-3.82	-3.82	-3.73	-9.37	19
C18H18	3,4,5,6-Tetramethylphenanthrene	38.30	-9.84	7.64	7.64	-7.72	-9.96	19
C18H22	1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-be	13.70	4.48	26.17	26.17	9.08	4.61	19
C18H36	Dodecylcyclohexane	-90.36	0.01	32.02	32.02	1.97	0.72	19
C18H36	n-Tridecylcyclopentane	-84.55	-4.54	28.26	28.26	-1.87	-2.91	19
C18H38	1,1,2,2-Tetra-t-butylethane	-59.90	7.83	75.90	75.90	0.26	4.39	19
C18H38	Octadecane	-99.08	-0.65	38.68	38.68	3.00	-0.50	19
C19H20	2,6-Diphenyl-1,6-heptadiene	61.90	-3.33	1.40	1.40	-1.57	-3.61	19
C19H38	n-Tetradecylcyclopentane	-89.48	-4.67	29.73	29.73	-1.95	-3.07	19
C19H38	n-Tridecylcyclohexane	-95.28	-0.13	33.49	33.49	1.89	0.55	19
C19H40	Nonadecane	-104.00	-0.78	40.15	40.15	2.92	-0.69	19
C20H14	9,10-Dihydro-9,10[1',2']benzanthracene	76.90	2.12	-3.03	-3.03	3.15	2.71	19
C20H16	3,9-Dimethylbenz[a]anthracene	45.10	7.60	13.14	13.14	7.00	8.60	19
C20H16	5,6-Dimethyl chrysene	62.70	-2.40	4.76	4.76	-2.36	-2.37	19
C20H16	9,10-Dimethyl-1,2-benzanthracene	66.30	-1.90	4.40	4.40	-2.61	-2.62	19
C20H30	1,3,5-Tri-tert-butyl pentalene	3.40	0.60	46.04	46.04	6.63	8.66	19
C20H30	Hexacyclopropylethane	111.50	11.59	7.25	7.25	-10.88	3.38	19
C20H36	Tetra-tert-butyltetrahedrane	6.20	-2.04	58.91	58.91	9.96	19.05	19
C20H38	Meso-3,4-dicyclohexyl-2,5-dimethylhexane	-71.60	-14.01	27.25	27.25	-8.89	-9.91	19
C20H40	Tetradecylcyclohexane	-100.21	-0.24	34.97	34.97	1.81	0.37	19
C20H42	Eicosane	-108.93	-0.89	41.63	41.63	2.85	-0.85	19
C21H26	1,8-Paracyclophane	6.90	-2.87	9.82	9.82	2.31	-3.05	19
C21H42	Hexadecylcyclopentane	-99.33	-3.99	34.51	34.51	-1.18	-2.23	19
C21H42	Pentadecylcyclohexane	-105.14	-0.25	37.26	37.26	2.43	0.89	19
C22H26	1,1'-Diphenyl-1,1'-bicyclopentyl	26.60	-3.62	7.40	7.40	0.05	-3.64	19
C22H38	DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl	-50.40	-4.58	36.86	36.86	-2.42	-3.97	19
C22H38	Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetrameth	-58.40	3.81	45.88	45.88	6.52	4.46	19
C22H44	n-Hexadecylcyclohexane	-110.06	-0.49	37.91	37.91	1.65	0.01	19
C24H18	p-Quaterphenyl	91.40	-3.84	-5.41	-5.41	1.34	-1.05	19
C24H30	1,1'-Diphenyl-1,1'-bicyclohexyl	10.40	1.88	12.96	12.96	2.88	-2.30	19
C24H32	6,6'-Paracyclophane	-18.50	2.86	20.46	20.46	8.06	2.89	19
C25H20	Tetraphenylmethane	93.90	4.03	0.86	0.86	11.10	2.91	19
C26H18	9,9'-Bi-9H-fluorene	95.40	1.39	-2.48	-2.48	7.78	5.97	25
C26H22	1,1,1,2-Tetraphenylethane	87.30	4.64	2.94	2.94	11.51	2.46	19
C26H22	1,1,2,2-Tetraphenylethane	85.40	0.07	-1.39	-1.39	8.99	0.51	19
C26H26	Pentacyclo hexacosa nonane	78.00	-11.56	-4.64	-4.64	-5.82	-14.10	19
C26H38	2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane	-33.30	0.62	53.97	53.97	8.10	2.90	19
C26H54	11-n-butyl docosane	-141.80	1.96	56.67	56.67	7.33	2.00	19
C26H54	5-n-butyl docosane	-140.40	0.56	55.29	55.29	5.51	1.26	19
C28H22	9,9'-Dimethyl-9,9'-bifluorene	94.30	-4.62	0.44	0.44	2.90	-0.45	25
C28H38	1,1-Diphenyl-1,1-bicyclooctyl	16.60	0.85	19.65	19.65	-1.33	-6.02	19
C31H64	11-Decyl heneicosane	-167.30	2.07	64.50	64.50	6.82	1.24	19
C32H50	2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) oc	-60.60	1.97	68.76	68.76	11.91	1.35	19
C32H66	Dotriacontane	-166.50	-3.92	57.79	57.79	0.38	-4.52	19
C34H54	4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane	-50.80	-11.17	55.46	55.46	-1.89	-15.23	19
N	Nitrogen, cation	448.30	-52.72	-4.76	-4.76	-4.76	-10.30	19
N	Nitrogen, atom	113.00	0.00	0.00	0.00	0.00	0.00	1
NH2	Amidogen	45.50	-9.63	2.04	2.04	-1.08	-3.06	4
NH3	Ammonia	-11.00	6.22	16.80	16.80	7.86	6.74	4
NH4	Ammonium, cation	155.00	-19.61	11.40	11.40	-3.10	-0.19	26
C38H62	5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane	-58.60	-14.85	58.73	58.73	-5.58	-21.23	19
CN	Cyanide	104.00	-0.89	-1.86	-1.86	-1.86	-0.24	4
CNH	Hydrogen cyanide	32.30	-0.03	0.94	0.94	0.94	-2.45	4
CNH4	CH2-NH2, cation	178.00	-5.81	8.34	8.34	4.95	3.13	11
CNH4	CH3-NH.	37.00	-6.41	5.55	5.55	0.50	-1.83	11
CNH4	CH3NH, anion	30.50	-2.72	12.72	12.72	7.38	0.83	14
CNH5	Methylamine	-5.50	0.85	11.31	11.31	3.10	2.06	6
C2NH3	Acetonitrile	17.70	3.34	7.58	7.58	2.81	0.51	19
C2NH3	Methyl isocyanide	39.08	11.45	10.94	10.94	6.39	-0.17	19
C2NH5	Ethyleneimine (Azirane)	30.20	-0.07	2.44	2.44	-0.64	2.09	6
C2NH6	Dimethyl nitrogen, anion	24.70	-8.69	16.15	16.15	6.16	-0.55	14
C2NH7	Dimethylamine	-4.43	-1.72	11.42	11.42	1.35	0.19	6
C2NH7	Ethylamine	-11.40	-0.24	10.21	10.21	0.23	0.05	6
C3NH3	Acrylonitrile	44.10	1.16	3.09	3.09	1.88	-0.35	6
C3NH5	Ethyl cyanide	12.10	3.86	10.50	10.50	3.92	1.52	12
C3NH7	Cyclopropylamine	18.42	0.79	1.90	1.90	-3.99	-0.34	19
C3NH9	Isopropylamine	-20.00	1.99	14.80	14.80	1.69	2.41	6
C3NH9	n-Propylamine	-16.80	0.21	12.59	12.59	1.08	0.58	6
C3NH9	Trimethylamine	-5.67	-2.81	15.78	15.78	1.23	-0.52	6
C4NH5	(E)-2-Butenenitrile	33.63	2.25	6.22	6.22	1.51	-0.55	19
C4NH5	(Z)-2-Butenenitrile	32.03	3.76	7.87	7.87	3.23	1.18	19
C4NH5	3-Butenenitrile	37.70	3.00	4.21	4.21	1.66	-0.03	19
C4NH5	Pyrrole	25.90	-0.15	-0.76	-0.76	-0.15	0.56	6
C4NH7	Butanenitrile	7.45	3.37	11.52	11.52	3.31	0.99	19
C4NH7	Isobutane nitrile	5.60	4.30	14.19	14.19	4.40	2.37	16
C4NH9	Pyrrolidine	-0.80	-6.71	-0.47	-0.47	-7.13	-4.76	6
C4NH11	2-Butylamine	-25.40	3.53	17.81	17.81	3.16	3.57	19
C4NH11	2-Methyl-1-propylamine	-23.57	3.51	19.18	19.18	4.58	4.32	19
C4NH11	N-Butylamine	-22.70	2.49	17.44	17.44	4.34	3.56	19
C4NH11	t-Butylamine	-28.90	3.96	20.50	20.50	2.80	4.70	6
C5NH5	Pyridine	34.60	-1.99	-1.27	-1.27	-0.67	-2.86	6
C5NH7	N-Methyl pyrrole	24.60	1.93	4.14	4.14	0.37	1.13	16
C5NH9	1,2,3,6-Tetrahydropyridine	7.10	5.77	5.10	5.10	0.75	3.68	19
C5NH9	2-Cyanobutane	0.58	4.35	16.53	16.53	5.08	2.80	19
C5NH9	Butyl cyanide	2.65	3.20	12.95	12.95	3.18	0.86	19
C5NH9	t-Butylnitrile	-0.79	3.83	17.99	17.99	3.58	2.26	19
C5NH11	Cyclopentylamine	-13.11	-1.39	7.36	7.36	-1.77	0.30	19
C5NH11	Piperidine	-11.30	-1.91	3.11	3.11	-4.84	-2.54	16
C5NH13	N-Methyl-n-butylamine	-25.90	4.15	21.84	21.84	6.92	5.79	19
C6NH7	1-Cyclopentenecarbonitrile	37.38	-3.04	1.43	1.43	-2.78	-3.03	19
C6NH7	2-Cyclopentenecarbonitrile	33.90	4.26	5.61	5.61	3.28	3.44	19
C6NH7	2-Methyl pyridine	23.65	-0.84	3.54	3.54	-0.49	-1.93	19
C6NH7	3-Methyl pyridine	24.76	-1.49	3.76	3.76	-0.37	-2.70	19
C6NH7	4-Methyl pyridine	24.80	-1.90	2.37	2.37	-1.78	-3.51	19
C6NH7	Aniline	20.80	1.85	2.68	2.68	1.33	0.60	6
C6NH9	2,5-Dimethyl-1H-pyrrole	9.50	-1.79	4.63	4.63	-4.03	-1.96	19
C6NH9	Cyclopentanecarbonitrile	11.70	-0.10	5.03	5.03	-1.06	-1.02	19
C6NH13	2-Methylpiperidine	-20.19	3.35	12.78	12.78	1.77	4.13	19
C6NH13	Cyclohexamethylenimine	-10.80	-5.50	2.58	2.58	-7.29	-4.51	19
C6NH13	Cyclohexanamine	-25.07	3.65	13.32	13.32	2.74	4.63	19
C6NH15	Di-n-propylamine	-27.84	0.46	19.41	19.41	2.80	1.71	19
C6NH15	Diiospropylamine	-32.58	0.61	20.68	20.68	0.21	1.97	19
C6NH15	Triethylamine	-22.06	-2.78	19.81	19.81	-0.95	1.00	6
C7NH5	Phenyl cyanide	51.50	1.67	2.66	2.66	3.77	2.03	6
C7NH9	1-Cyclohexenecarbonitrile	24.27	2.61	6.40	6.40	0.85	0.83	19
C7NH9	2,6-Dimethylpyridine	13.42	-0.44	7.48	7.48	-1.14	-1.76	19
C7NH9	2-Cyclohexenecarbonitrile	26.22	4.23	5.74	5.74	1.99	2.27	19
C7NH9	Benzylamine	20.98	-0.17	3.14	3.14	-0.12	0.12	19
C7NH9	m-Toluidine	14.60	-2.44	2.44	2.44	-3.92	-3.29	19
C7NH9	N-Methylaniline	20.10	1.84	6.35	6.35	2.32	1.93	19
C7NH9	o-Toluidine	12.70	1.35	7.45	7.45	0.85	0.46	19
C7NH9	p-Toluidine	9.99	2.50	8.93	8.93	2.48	2.33	19
C7NH11	Cyclohexanecarbonitrile	-0.85	5.73	11.17	11.17	3.90	3.84	19
C7NH13	Hexahydro-1H-pyrrolizine	-0.93	-10.63	-4.07	-4.07	-13.02	-7.78	19
C7NH13	n-Heptanenitrile	-7.40	3.17	16.13	16.13	3.26	0.70	19
C7NH17	Isopropylbutylamine	-39.44	4.39	25.44	25.44	5.59	5.66	19
C8NH11	1-Norbornylcyanide	17.98	2.14	7.70	7.70	1.12	2.58	19
C8NH11	1-Norbornylisocyanide	39.60	5.39	4.72	4.72	-1.77	-3.35	19
C8NH11	5-Ethyl-2-methyl-pyridine	8.34	0.97	12.65	12.65	2.20	0.14	19
C8NH11	N,N-Dimethyl aniline	24.02	-0.49	9.33	9.33	0.02	-0.81	19
C8NH11	N-Ethyl aniline	13.40	1.52	6.58	6.58	0.76	0.92	19
C8NH15	3-Azabicyclo[3.2.2]nonane	-10.44	-1.64	1.86	1.86	-7.39	-2.09	19
C8NH15	n-Heptyl cyanide	-12.10	2.83	17.39	17.39	2.96	0.29	19
C8NH17	N-(2-Methylpropylidene)-butylamine	-21.80	2.02	24.00	24.00	4.72	0.73	19
C8NH19	2-Methyl-N-(2-methylpropyl)-1-propanamine	-43.21	5.49	29.48	29.48	6.67	6.11	19
C8NH19	Di-sec-butylamine	-43.88	2.16	26.53	26.53	2.80	3.68	19
C8NH19	Dibutylamine	-40.89	3.51	25.72	25.72	6.00	4.83	19
C8NH19	N-(2-Methylpropyl)-1-butanamine	-41.80	4.49	27.44	27.44	6.29	5.42	19
C8NH19	n-Octylamine	-41.46	1.05	22.40	22.40	3.08	1.92	19
C9NH7	Isoquinoline	48.90	-0.22	-0.55	-0.55	1.15	-0.31	19
C9NH7	Quinoline	47.92	1.12	1.08	1.08	2.77	1.77	19
C9NH9	2,6-Dimethylbenzonitrile	34.94	0.47	8.02	8.02	-0.13	-1.63	19
C9NH11	(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri	36.20	0.83	-0.76	-0.76	-3.43	-1.90	19
C9NH11	(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri	36.60	0.65	-1.44	-1.44	-4.01	-2.49	19
C9NH11	1,2,3,4-Tetrahydroquinoline	19.60	-0.65	-1.77	-1.77	-4.87	-2.80	19
C9NH11	5,6,7,8-Tetrahydroquinoline	16.96	-2.98	0.99	0.99	-3.90	-4.15	19
C9NH13	N,N-Dimethyl m-toluidine	17.40	-2.91	10.21	10.21	-3.83	-4.11	19
C9NH13	N,N-Dimethyl p-toluidine	16.50	-1.89	12.66	12.66	-1.40	-2.16	19
C9NH13	N-Ethyl m-toluidine	7.29	-1.58	6.84	6.84	-3.70	-2.99	19
C9NH17	cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine	-15.90	-9.10	4.03	4.03	-10.94	-5.00	19
C9NH17	Decahydro trans-quinoline	-26.99	1.31	5.40	5.40	-4.47	-0.37	19
C9NH19	2,2,6,6-Tetramethyl piperidine	-38.22	1.61	20.38	20.38	-3.89	1.78	19
C10NH9	2-Methyl-quinoline	38.03	0.94	4.68	4.68	1.79	1.63	19
C10NH9	4-Methyl-quinoline	38.74	0.87	5.12	5.12	2.00	1.03	19
C10NH9	6-Methyl-quinoline	38.48	1.31	5.17	5.17	2.13	1.48	19
C10NH9	8-Methyl-quinoline	40.08	1.20	4.48	4.48	1.53	0.39	19
C10NH11	2,4,6-Trimethyl-benzonitrile	25.43	0.64	11.17	11.17	-1.70	-2.47	19
C10NH11	2,4,6-Trimethylphenyl isocyanide	56.60	-3.18	2.45	2.45	-10.44	-15.26	19
C10NH15	N,N-Diethyl aniline	14.80	-3.64	7.62	7.62	-5.38	-5.47	19
C10NH19	n-Nonyl cyanide	-21.90	2.53	20.29	20.29	2.76	-0.11	19
C11NH11	2,6-Dimethyl quinoline	28.90	0.87	8.67	8.67	1.05	1.12	19
C11NH11	2,7-Dimethyl quinoline	29.11	0.56	7.96	7.96	0.35	0.68	19
C11NH15	1-Adamantyl cyanide	-1.80	5.04	5.10	5.10	-1.96	2.60	19
C11NH15	1-Adamantyl isocyanide	17.48	10.14	4.31	4.31	-2.71	-0.82	19
C11NH17	2-Methyl-6-t-butylaniline	-10.70	7.41	27.43	27.43	4.19	4.32	19
C11NH21	n-Undecanenitrile	-27.10	2.68	22.05	22.05	2.97	-0.01	19
C12NH9	Carbazole	50.10	3.48	0.28	0.28	3.23	5.97	19
C12NH11	2-Biphenylamine	44.08	1.04	-0.32	-0.32	0.54	-0.44	19
C12NH11	Biphenylamine	48.20	2.93	-1.15	-1.15	1.39	2.12	19
C12NH23	2-n-Butyl-2-methylhexanenitrile	-31.84	2.41	28.81	28.81	3.61	0.34	19
C13NH9	6,7-Benzoquinoline	58.20	4.35	4.26	4.26	6.61	5.96	19
C13NH9	a-Benzoquinoline	59.85	3.63	1.59	1.59	4.52	4.11	19
C13NH9	Acridine	65.46	3.48	2.59	2.59	5.45	6.23	19
C13NH9	Benzo[f]quinoline	55.90	7.02	6.53	6.53	8.79	8.66	19
C13NH9	Phenanthridine	57.48	5.07	4.98	4.98	7.33	6.68	19
C13NH11	N-Methylcarbazole	47.60	5.27	7.59	7.59	6.19	8.13	19
C13NH15	1,2,3,4-Tetrahydro-N-methylcarbazole	22.30	2.31	7.87	7.87	0.19	3.46	19
C14NH13	9-Ethyl-9H-carbazole	40.56	4.73	8.13	8.13	5.34	7.32	19
C14NH27	Tetradecanenitrile	-41.78	2.21	26.38	26.38	2.64	-0.63	19
C16NH35	Dioctylamine	-76.53	-1.28	33.75	33.75	1.60	-0.35	19
C18NH15	Triphenylamine	78.10	2.72	-4.17	-4.17	1.88	1.30	19
C24NH51	Trioctylamine	-114.00	-1.63	51.94	51.94	4.34	0.25	19
N2	Nitrogen	0.00	40.62	40.57	40.57	40.57	32.99	2
N2H2	Diazene	36.00	7.94	12.15	12.15	12.18	7.51	27
N2H4	Hydrazine	22.80	-4.32	-1.34	-1.34	-7.57	-7.50	4
CN2H2	Diazomethane	71.00	-0.65	-11.60	-11.60	-12.98	-15.03	6
CN2H2	N=N-CH2-	79.00	7.13	18.52	18.52	17.14	14.87	28
CN2H6	Methylhydrazine	22.60	-6.18	-0.50	-0.50	-8.54	-8.16	6
C2N2	Cyanogen	73.80	-3.57	0.26	0.26	0.36	-2.32	6
C2N2H8	1,1-Dimethylhydrazine	20.00	-6.30	5.02	5.02	-7.50	-7.18	6
C2N2H8	1,2-Dimethylhydrazine	22.00	-7.56	1.05	1.05	-8.83	-8.48	6
C2N2H8	Ethylenediamine	-4.10	0.06	8.68	8.68	-0.49	1.00	19
C3N2H4	1H-Pyrazole	42.90	1.28	-0.59	-0.59	-0.07	1.89	19
C3N2H4	Imidazole	31.76	-1.73	1.77	1.77	2.27	1.46	19
C3N2H10	1,2-Propanediamine	-12.81	0.63	11.99	11.99	-0.33	1.50	19
C4N2	Dicyanoacetylene	126.50	-1.45	1.37	1.37	1.67	0.10	6
C4N2H2	Fumaronitrile	81.30	-2.25	-2.15	-2.15	-1.55	-3.72	6
C4N2H4	1,3-Diazine	47.00	-5.44	-2.45	-2.45	-1.88	-6.80	6
C4N2H4	Pyrazine	46.90	-2.77	0.06	0.06	0.65	-2.56	6
C4N2H4	Pyridazine	66.50	-11.56	-11.84	-11.84	-11.32	-13.35	6
C4N2H4	Succinonitrile	50.11	2.91	3.29	3.29	0.76	-1.38	19
C4N2H6	2-Methyl-1H-imidazole	21.50	-0.44	6.06	6.06	1.95	2.26	19
C4N2H8	(Dimethylamino) acetonitrile	27.34	1.32	12.77	12.77	2.29	0.88	19
C4N2H8	1,4,5,6-Tetrahydropyrimidine	13.20	3.09	4.43	4.43	0.11	-0.82	19
C4N2H10	Piperazine	6.00	-2.37	1.34	1.34	-4.63	-0.79	19
C5N2H6	2-Aminopyridine	28.23	0.76	3.54	3.54	2.34	-0.06	19
C5N2H6	3-Aminopyridine	34.46	-2.01	-0.19	-0.19	-1.79	-3.04	19
C5N2H6	4-Aminopyridine	31.05	-0.41	-0.29	-0.29	-1.61	-3.21	19
C5N2H6	Dimethyl propanedinitrile	47.12	-0.65	8.59	8.59	-0.35	-1.96	19
C5N2H8	2-Ethyl-1H-imidazole	16.30	-0.30	8.29	8.29	2.63	2.50	19
C5N2H10	Diethylcyanamide	15.20	3.24	18.11	18.11	5.76	3.86	19
C5N2H12	Butylmethyldiazene	18.86	-2.49	12.82	12.82	-1.43	-5.19	19
C5N2H14	N,N-Dimethyl-1,3-propanediamine	-8.29	-1.17	19.28	19.28	2.02	1.70	19
C6N2H4	2-Cyanopyridine	67.09	-0.22	1.14	1.14	2.13	0.38	19
C6N2H4	3-Cyanopyridine	66.42	-1.38	-0.88	-0.88	0.24	-2.49	19
C6N2H4	4-Cyanopyridine	67.76	-2.12	-1.65	-1.65	-0.54	-2.86	19
C6N2H8	2,3-Dimethyl pyrazine	30.11	-4.78	8.24	8.24	-1.63	-4.24	19
C6N2H8	Hexanedinitrile	35.70	5.60	8.83	8.83	3.24	0.36	19
C6N2H8	Phenylhydrazine	48.49	-1.91	-4.97	-4.97	-6.64	-4.84	19
C6N2H12	3(Dimethylamino) propanenitrile	21.60	-4.97	10.00	10.00	-3.81	-5.65	19
C6N2H12	Tetramethyldiazetine	35.90	5.11	22.58	22.58	3.62	9.17	19
C6N2H12	Triethylenediamine	11.50	0.62	2.17	2.17	-6.38	-0.66	19
C6N2H14	1,2-Diisopropyldiazene	8.60	3.52	18.56	18.56	-0.56	-1.87	19
C6N2H14	Dipropyldiazene	12.40	-1.63	15.55	15.55	-0.58	-4.16	19
C7N2H6	1H-Benzimidazole	43.43	3.82	6.13	6.13	7.68	8.07	19
C7N2H6	1H-Indazole	58.08	3.91	0.34	0.34	2.00	4.99	19
C7N2H10	1-Methyl-1-phenylhydrazine	50.38	-1.96	-0.43	-0.43	-6.67	-4.57	19
C7N2H10	t-Butylmalononitrile	30.29	5.78	18.14	18.14	4.86	3.39	19
C7N2H10	Trimethyl pyrazine	17.80	-4.09	12.80	12.80	-0.38	-3.01	19
C7N2H12	1-Piperidineacetonitrile	19.80	4.32	9.91	9.91	1.75	3.10	19
C7N2H14	3,3,5,5-Tetramethyl-1-pyrazoline	9.40	-2.84	12.93	12.93	-6.73	-4.14	19
C8N2H4	m-Dicyanobenzene	86.69	-0.96	0.16	0.16	1.81	-0.46	19
C8N2H4	o-Dicyanobenzene	87.83	-1.36	0.57	0.57	2.29	-0.01	19
C8N2H4	p-Dicyanobenzene	85.64	-0.09	1.08	1.08	2.73	0.39	19
C8N2H6	Phthalazine	78.85	-8.80	-9.35	-9.35	-7.71	-9.45	19
C8N2H6	Quinazoline	58.10	-0.71	2.07	2.07	3.74	-0.09	19
C8N2H6	Quinoxaline	57.43	3.08	5.70	5.70	7.36	5.65	19
C8N2H12	n-Pentylmalonodinitrile	32.45	1.05	11.97	11.97	1.52	-1.09	19
C8N2H12	Tetramethylbutanedinitrile	24.05	4.89	21.51	21.51	3.52	1.35	19
C8N2H12	Tetramethylpyrazine	13.10	-9.63	13.00	13.00	-3.90	-6.39	19
C8N2H14	1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene	22.08	-0.60	3.53	3.53	-11.05	-7.34	19
C8N2H16	3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazin	10.00	-7.06	7.53	7.53	-13.82	-12.08	19
C8N2H18	Di-n-butyldiazene	2.19	-1.38	19.05	19.05	-0.15	-3.79	19
C8N2H18	Di-tert-butyldiazene	-8.70	6.92	30.40	30.40	2.34	2.64	19
C8N2H20	1,2-Dibutylhydrazine	-14.20	-0.54	13.83	13.83	-5.97	-4.62	19
C9N2H8	3-Quinolinamine	49.81	-0.89	-0.01	-0.01	-0.50	-0.44	19
C9N2H8	5-Quinolinamine	50.33	0.65	-0.23	-0.23	-1.02	-1.52	19
C9N2H8	6-Quinolinamine	49.26	-0.98	-0.83	-0.83	-1.31	-1.14	19
C9N2H8	8-Quinolinamine	44.84	2.85	3.19	3.19	3.18	1.85	19
C9N2H18	2-(Diethylamino)-pentanenitrile	-1.10	1.65	23.42	23.42	3.38	1.65	19
C10N2H8	2,2-Bipyridyl	69.10	-0.59	-3.10	-3.10	-0.93	-2.65	19
C10N2H8	2,4-Bipyridyl	67.93	0.35	-0.72	-0.72	0.82	-1.33	19
C10N2H8	4,4'-Bipyridine	70.05	-4.61	-5.53	-5.53	-2.95	-6.05	19
C10N2H10	2,3-Dimethyl quinoxaline	41.32	-0.85	11.62	11.62	3.87	2.62	19
C10N2H12	alpha N,N-dimethylamino phenylacetonitrile	52.66	-3.36	5.69	5.69	-4.29	-5.77	19
C10N2H16	Ethyl(1,1-dimethylpropyl)malonodinitrile	14.64	7.69	30.35	30.35	8.96	5.78	19
C10N2H16	Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile	15.31	5.87	27.94	27.94	6.43	2.90	19
C10N2H16	Methyl(1,1,2-trimethylpropyl)malonodinitrile	18.96	4.50	30.09	30.09	6.12	3.51	19
C12N2H8	Phenazine	80.90	-0.64	1.92	1.92	4.74	5.32	19
C12N2H8	Phenazone	89.90	-4.50	-6.32	-6.32	-3.85	-3.66	19
C12N2H10	cis-Azobenzene	107.70	-16.18	-19.24	-19.24	-15.75	-17.67	19
C12N2H10	Diphenyl diazene	96.90	-0.21	-3.63	-3.63	-0.99	-1.57	19
C12N2H12	4,4'-Dimethyl-2,2'-bipyridine	50.02	-0.75	3.89	3.89	-3.35	-4.19	19
C12N2H20	1,(1-Piperidinyl) cyclohexanecarbonitrile	0.84	6.93	14.29	14.29	0.09	4.06	19
C13N2H16	a-Phenyl-1-piperidineacetonitrile	45.43	5.26	5.52	5.52	1.72	3.12	19
C18N2H12	2,2'-Biquinoline	101.80	-0.45	-4.20	-4.20	0.38	0.78	19
C20N2H36	Tetraisobutylsuccinonitrile	-26.70	-0.75	42.44	42.44	-0.38	-6.49	19
N3	Azide	99.00	7.13	10.63	10.63	10.63	7.94	29
N3H	Hydrazoic acid	70.30	10.21	3.74	3.74	3.81	2.96	30
C3N3H3	1,3,5-Triazine	53.98	-3.83	4.61	4.61	5.10	-4.53	19
C5N3H	Ethylenetricarbonitrile	124.40	-9.56	-6.12	-6.12	-5.07	-7.62	19
C5N3H3	1,1,1-Ethanetricarbonitrile	100.97	-8.06	-0.98	-0.98	-4.71	-6.19	19
C9N3H3	1,3,5-Tricyanobenzene	121.80	-2.30	-0.42	-0.42	1.79	-0.99	19
C11N3H7	1,1,1-Tricyano-2-phenyl ethane	129.24	-6.51	-4.78	-4.78	-2.94	-4.60	19
C15N3H11	2,2',6',2'-Terpyridine	94.30	9.61	4.39	4.39	8.34	6.50	19
CN4H2	1-H Tetrazole	76.60	-6.22	3.51	3.51	3.78	-1.55	19
CN4H2	2-H-Tetrazole	79.95	-7.93	-0.30	-0.30	-0.04	-3.60	6
C6N4	Tetracyanoethylene	168.50	-16.88	-9.29	-9.29	-7.76	-10.48	19
C6N4H12	1,3,5,7-Tetraazaadamantane	47.60	-8.75	-12.25	-12.25	-19.64	-16.19	19
C3N6H6	Melamine	12.40	6.69	34.64	34.64	30.08	20.07	6
O	Oxygen, atom	59.56	0.00	0.00	0.00	0.00	0.00	1
HO	Hydroxyl radical	9.50	-5.71	3.82	3.82	3.82	-2.24	29
HO	Hydroxide, anion	-33.20	3.02	0.17	0.17	0.17	-0.65	14
H2O	Water	-57.80	2.62	7.74	7.74	3.49	0.00	4
H3O	Hydronium, cation	138.90	18.68	15.86	15.86	8.25	12.41	4
CO	Carbon monoxide	-26.42	8.89	12.70	12.70	12.70	8.11	4
CHO	HCO, cation	199.00	-15.08	-16.53	-16.53	-16.52	-16.64	29
CHO	HCO	10.40	-18.12	-13.98	-13.98	-13.98	-12.94	4
CH2O	Formaldehyde	-25.95	-3.22	6.48	6.48	5.25	0.41	6
CH3O	CH2OH, cation	168.00	1.04	0.58	0.58	-0.40	-0.28	8
CH3O	Methoxy, radical	-0.50	-3.12	5.94	5.94	1.41	-2.10	11
CH3O	Methoxy, anion	-36.00	-0.01	7.02	7.02	2.01	4.03	14
CH4O	Methanol	-48.10	-2.53	4.58	4.58	-0.24	-0.84	6
C2H2O	Ketene	-11.40	-5.02	-5.61	-5.61	-7.09	-7.37	6
C2H4O	Acetaldehyde	-39.73	-2.32	6.59	6.59	1.54	-1.40	6
C2H4O	Ethylene oxide	-12.58	1.36	5.25	5.25	2.52	1.32	6
C2H5O	Ethoxy, anion	-47.50	1.26	7.98	7.98	1.22	3.32	14
C2H6O	Dimethyl ether	-43.99	-3.30	7.27	7.27	-1.79	-1.01	6
C2H6O	Ethanol	-56.20	-0.02	8.10	8.10	1.31	0.33	6
C3H6O	Acetone	-51.99	-2.28	7.36	7.36	-2.45	-3.48	6
C3H6O	Propanal	-45.50	-1.40	9.81	9.81	3.02	-0.46	6
C3H6O	Trimethylene oxide	-19.25	-9.32	-5.36	-5.36	-9.83	-6.13	6
C3H8O	Isopropanol	-65.10	0.28	7.93	7.93	-2.06	-2.07	6
C3H8O	Methyl ethyl ether	-51.70	-1.09	10.52	10.52	-0.50	-0.24	16
C3H8O	Propanol	-61.20	-1.21	8.08	8.08	-0.23	-0.99	6
C4H4O	Acetyl acetylene	15.60	0.67	4.95	4.95	0.39	0.86	16
C4H4O	Furan	-8.30	4.80	-0.55	-0.55	0.00	2.64	6
C4H6O	2,3-Dihydrofuran	-17.27	-6.37	-7.39	-7.39	-10.01	-7.82	19
C4H6O	Crotonaldehyde	-24.00	-2.37	5.92	5.92	1.16	-1.40	16
C4H6O	Divinyl ether	-3.27	-0.73	-0.85	-0.85	-4.01	-3.80	6
C4H8O	Butanal	-48.90	-2.97	9.84	9.84	1.46	-1.91	6
C4H8O	Isobutanal	-51.60	-1.16	13.77	13.77	4.01	0.47	16
C4H8O	Methyl ethyl ketone	-57.10	-1.39	11.05	11.05	-0.37	-2.31	16
C4H8O	Tetrahydrofuran	-44.02	-4.94	-1.25	-1.25	-7.35	-4.95	6
C4H10O	Diethyl ether	-60.30	2.01	14.69	14.69	1.78	1.44	6
C4H10O	t-Butanol	-74.70	3.28	14.17	14.17	-0.42	-0.04	6
C5H8O	2,3-Dihydro-5-methyl-furan	-31.10	-1.67	0.45	0.45	-6.77	-4.84	19
C5H8O	2-Ethylacrolein	-31.40	1.06	14.75	14.75	6.99	3.26	19
C5H8O	3,4-Dihydro-2H-pyran	-27.00	-4.44	-5.73	-5.73	-9.81	-7.54	19
C5H8O	3-Penten-2-one	-32.60	-6.31	2.83	2.83	-6.67	-7.81	19
C5H8O	Cyclopentanone	-46.03	-8.51	-1.65	-1.65	-7.89	-7.60	6
C5H10O	Diethyl ketone	-61.60	-1.03	14.22	14.22	1.26	-1.70	16
C5H10O	Tetrahydropyran	-53.40	-1.37	2.38	2.38	-4.97	-2.60	6
C5H12O	t-Butyl methyl ether	-67.80	0.67	16.89	16.89	-1.97	-0.39	16
C6H5O	Phenoxy, anion	-40.50	-3.57	-11.48	-11.48	-10.62	-10.37	14
C6H6O	Phenol	-23.04	2.23	0.99	0.99	1.87	0.88	6
C6H10O	4-Methyl-3-penten-2-one	-42.60	-5.00	5.63	5.63	-8.66	-7.75	19
C6H10O	Cyclohexanone	-54.04	-4.99	1.70	1.70	-5.79	-5.50	6
C6H12O	Methyl neopentyl ketone	-76.60	6.19	27.72	27.72	8.66	6.46	19
C6H14O	Di-isopropyl ether	-76.30	2.61	18.34	18.34	-0.78	0.16	16
C7H6O	Benzaldehyde	-8.80	-0.40	4.79	4.79	5.84	2.68	6
C7H8O	Anisole	-17.30	0.77	3.74	3.74	0.37	0.23	6
C7H8O	m-Cresol	-31.94	1.86	3.79	3.79	-0.10	-0.34	19
C7H8O	o-Cresol	-30.67	1.64	5.31	5.31	1.52	-0.11	19
C7H8O	p-Cresol	-29.94	0.28	3.67	3.67	-0.23	-1.32	19
C7H10O	2-Methyl-5-hexen-3-yn-2-ol	11.00	-0.92	4.60	4.60	-5.66	-4.01	19
C7H10O	2-Norbornanone	-40.80	-1.89	4.12	4.12	-0.91	0.52	19
C7H10O	cis-2,3-Epoxybicyclo[2.2.1]heptane	-12.90	12.23	12.45	12.45	9.14	10.78	19
C7H10O	Norbornan-7-one	-32.00	-9.60	-1.60	-1.60	-6.86	-5.40	19
C7H12O	1-Methoxy cyclohexene	-38.47	-4.83	1.35	1.35	-8.68	-6.83	19
C7H12O	Bicyclo[2.2.1]heptan-7-ol	-52.00	-1.44	2.97	2.97	-2.54	-0.53	19
C7H12O	cis-1,2-Epoxycycloheptane	-36.40	5.40	10.26	10.26	2.75	4.48	19
C7H12O	Cycloheptanone	-59.30	-2.01	7.40	7.40	-1.79	-1.32	19
C7H14O	2,4-Dimethyl 3-pentanone	-74.40	0.37	23.31	23.31	4.54	0.69	19
C7H14O	2-Methyl cis-cyclohexanol	-71.87	-3.90	5.31	5.31	-5.78	-4.47	19
C7H14O	3,3-Dimethyl-2-pentanone	-72.60	-1.97	22.31	22.31	1.23	-1.42	19
C7H14O	4-Heptanone	-71.30	-1.76	16.18	16.18	-0.09	-2.85	19
C7H14O	Heptanal	-63.10	-3.88	13.71	13.71	0.67	-3.03	19
C7H14O	t-Butyl ethyl ketone	-75.00	1.03	24.94	24.94	4.15	0.78	19
C7H16O	n-Heptanol	-81.20	-0.16	15.97	15.97	1.22	-0.10	19
C7H16O	t-Butyl isopropyl ether	-85.50	5.32	24.43	24.43	0.80	1.81	19
C8H6O	Benzofuran	3.30	7.40	3.24	3.24	4.79	6.53	19
C8H8O	1,3-Dihydro isobenzofuran	-7.20	-4.84	-6.64	-6.64	-7.58	-5.00	19
C8H8O	1-Phenylethenol	-11.00	5.38	3.37	3.37	2.87	1.84	19
C8H8O	2,3-Dihydro-benzofuran	-11.10	-2.60	-3.73	-3.73	-5.20	-3.76	19
C8H8O	Acetophenone	-20.70	0.51	6.62	6.62	2.90	1.00	19
C8H10O	2,3-Dimethyl phenol	-37.59	0.24	8.60	8.60	-1.26	-2.11	19
C8H10O	2,4-Dimethyl phenol	-38.95	1.71	10.22	10.22	0.29	-0.74	19
C8H10O	2,5-Dimethyl phenol	-38.70	1.09	8.80	8.80	-1.14	-1.68	19
C8H10O	2,6-Dimethyl phenol	-38.68	2.54	11.04	11.04	1.10	-0.50	19
C8H10O	2-Ethyl phenol	-34.71	1.69	7.05	7.05	1.66	-0.23	19
C8H10O	3,4-Dimethyl phenol	-37.44	0.96	8.36	8.36	-1.62	-1.99	19
C8H10O	3,5-Dimethyl phenol	-38.63	-0.67	4.24	4.24	-4.38	-3.80	19
C8H10O	3-Ethyl phenol	-34.94	-0.23	4.36	4.36	-0.91	-1.96	19
C8H10O	4-Ethyl phenol	-34.48	-0.43	5.33	5.33	0.02	-1.58	19
C8H10O	Benzyl alcohol	-22.60	-8.05	-6.55	-6.55	-8.22	-8.31	19
C8H10O	Ethoxybenzene	-24.30	1.99	5.79	5.79	0.50	-0.13	19
C8H10O	Phenetole	-26.30	3.04	6.75	6.75	1.41	1.00	6
C8H12O	1-Methylnorcamphor	-48.90	-1.44	8.63	8.63	-0.76	1.08	19
C8H12O	Bicyclo[2.2.2]octanone	-52.20	-3.88	0.52	0.52	-6.16	-4.21	19
C8H12O	Bicyclo[3.2.1]octan-2-one	-52.00	-3.28	2.51	2.51	-4.15	-2.48	19
C8H12O	Bicyclo[3.2.1]octan-3-one	-52.90	-3.49	0.67	0.67	-6.01	-3.45	19
C8H12O	Bicyclo[3.2.1]octan-8-one	-46.20	-8.75	-1.05	-1.05	-7.84	-6.16	19
C8H12O	cis-Bicyclo[3.3.0]-octan-2-one	-55.00	-5.03	1.59	1.59	-5.21	-2.96	19
C8H12O	trans-Bicyclo[3.3.0]-octan-2-one	-49.40	1.83	8.74	8.74	2.05	4.23	19
C8H14O	3-Oxabicyclo[3,2,2]nonane	-53.20	-2.04	1.72	1.72	-6.58	-1.75	19
C8H14O	6-Methyl-5-hepten-2-one	-60.10	2.69	18.43	18.43	1.12	-0.22	19
C8H14O	Bicyclo(2.2.2)octan-2-ol	-68.00	1.58	3.68	3.68	-3.45	-0.07	19
C8H14O	cis-1,2-Epoxycyclooctane	-39.50	7.61	14.72	14.72	5.01	6.86	19
C8H14O	Cyclooctanone	-65.05	-1.17	10.22	10.22	-0.63	-0.57	19
C8H16O	2,2,4-Trimethyl-3-pentanone	-80.86	0.24	28.40	28.40	4.96	0.98	19
C8H16O	2-Octanone	-82.47	3.68	22.33	22.33	4.60	2.41	19
C8H16O	3,3,4-Trimethyl pentan-2-one	-78.50	-1.11	26.57	26.57	2.58	-0.21	19
C8H16O	3-Octanone	-80.93	3.05	22.77	22.77	5.11	2.03	19
C8H16O	4-Octanone	-83.49	5.43	25.03	25.03	7.22	4.30	19
C8H16O	Octanal	-69.77	-2.25	16.94	16.94	2.34	-1.45	19
C8H18O	1-Octanol	-85.30	-1.11	16.62	16.62	0.32	-1.09	19
C8H18O	1-Tert-butoxybutane	-86.28	3.54	23.88	23.88	0.03	0.69	19
C8H18O	2-(1,1-Dimethylethoxy)-butane	-90.82	4.85	27.07	27.07	2.05	2.43	19
C8H18O	Di-n-butyl ether	-79.80	1.51	20.61	20.61	1.23	0.71	19
C8H18O	Di-sec-butyl ether	-86.30	2.20	22.77	22.77	0.52	0.31	19
C8H18O	sec-Butyl-tert-butyl ether	-88.00	4.47	26.05	26.05	1.03	1.62	19
C8H18O	tert-Butyl ether	-86.30	0.60	24.19	24.19	-4.52	-2.21	19
C8H18O	tert-Butyl isobutyl ether	-88.00	3.40	25.85	25.85	0.94	1.57	19
C9H10O	3,4-Dihydro-1H-2-benzopyran	-15.10	-5.45	-7.57	-7.57	-9.97	-7.89	19
C9H10O	3,4-Dihydro-2H-1-benzopyran	-19.70	-2.09	-3.41	-3.41	-6.24	-5.33	19
C9H10O	Benzyl methyl ketone	-22.62	-5.17	0.10	0.10	-4.25	-5.54	19
C9H12O	2(-1-Methylethyl)-phenol	-41.90	2.64	11.04	11.04	2.82	1.10	19
C9H12O	2,4,6-Trimethyl phenol	-42.29	-2.68	9.87	9.87	-4.78	-6.15	19
C9H12O	3(-1-Methylethyl)-phenol	-41.90	0.75	9.45	9.45	1.00	-0.18	19
C9H12O	4-(-1-Methylethyl)-phenol	-41.90	0.91	10.58	10.58	2.07	0.56	19
C9H14O	2,6,6-Trimethyl-2-cyclohexen-1-one	-55.60	2.30	19.13	19.13	2.90	1.81	19
C9H14O	Bicycle[3.3.1]nonan-9-one -check -3-one	-57.30	-3.86	3.46	3.46	-4.89	-3.30	19
C9H14O	cis Octahydro-2H-inden-2-one	-59.66	-3.82	2.02	2.02	-6.52	-3.20	19
C9H14O	trans Octahydro-2H-inden-2-one	-59.56	-3.94	1.65	1.65	-6.32	-3.57	19
C9H16O	Cyclononanone	-66.90	-3.85	9.24	9.24	-3.22	-3.28	19
C9H18O	2,6-Dimethyl-4-heptanone	-85.49	-1.01	23.63	23.63	1.82	0.06	19
C9H18O	2-Nonanone	-81.45	-2.33	17.84	17.84	-1.39	-3.72	19
C9H18O	3,3,4,4-Tetramethyl-2-pentanone	-83.10	-1.28	31.19	31.19	2.09	-0.04	19
C9H18O	5-Nonanone	-82.44	-0.62	20.64	20.64	1.29	-1.79	19
C9H18O	Di-tert-butyl ketone	-82.65	0.38	33.56	33.56	3.64	0.28	19
C9H20O	1-Nonanol	-89.76	-1.70	17.63	17.63	-0.22	-1.74	19
C9H20O	Amyl-t-butyl ether	-91.00	2.26	24.57	24.57	-0.75	0.02	19
C9H20O	Butyl 1,1-dimethylpropyl ether	-91.35	3.63	26.89	26.89	1.79	1.61	19
C10H10O	4-Phenyl-3-buten-2-one	-11.49	3.99	9.24	9.24	5.58	4.30	19
C10H14O	2-Adamantone	-55.10	-4.30	-2.77	-2.77	-8.54	-4.89	19
C10H14O	2-Isopropyl-4-methylphenol	-47.42	-1.17	13.43	13.43	-1.79	-2.67	19
C10H14O	2-Isopropyl-5-methylphenol	-44.12	-4.69	7.40	7.40	-5.58	-6.59	19
C10H14O	2-Isopropyl-6-methylphenol	-45.42	-1.95	12.55	12.55	-2.62	-4.22	19
C10H14O	2-Methyl-5-isopropylphenol	-46.42	-3.44	11.03	11.03	-2.29	-4.18	19
C10H14O	3-Isopropyl-2-methylphenol	-43.64	-2.66	11.64	11.64	-3.60	-5.28	19
C10H14O	3-Methyl-2-isopropylphenol	-41.00	-5.91	7.87	7.87	-7.95	-8.61	19
C10H14O	3-Methyl-5-isopropylphenol	-50.22	-0.18	11.60	11.60	-1.60	-1.99	19
C10H14O	4-Isopropyl-2-methylphenol	-49.42	-0.27	14.79	14.79	1.46	-0.73	19
C10H14O	4-Isopropyl-3-methylphenol	-44.00	-2.31	11.29	11.29	-3.69	-4.08	19
C10H14O	4-Methyl-3-isopropylphenol	-44.24	-1.80	12.34	12.34	-2.62	-3.50	19
C10H14O	m-tert-Butylphenol	-44.26	-1.73	11.96	11.96	-1.56	-2.56	19
C10H14O	o-sec-Butylphenol	-45.75	1.01	13.19	13.19	1.25	-0.03	19
C10H14O	o-tert-Butylphenol	-47.59	4.95	16.58	16.58	3.57	2.63	19
C10H14O	p-sec-Butylphenol	-45.58	-0.38	11.41	11.41	1.43	-0.53	19
C10H14O	p-tert-Butyl phenol	-44.50	-1.32	13.38	13.38	-0.34	-1.34	19
C10H16O	1-Adamantol	-74.30	3.09	0.77	0.77	-6.60	-0.95	19
C10H16O	2-Adamantol	-71.50	0.68	0.02	0.02	-6.36	-1.20	19
C10H16O	Camphor	-63.90	2.55	21.37	21.37	4.08	5.92	19
C10H16O	Octahydro-3a-methyl-cis-2H-inden-2-one	-68.59	-4.17	7.25	7.25	-5.41	-2.26	19
C10H16O	Octahydro-3a-methyl-trans-2H-inden-2-one	-65.77	-2.71	8.90	8.90	-4.28	-1.23	19
C10H18O	Beta-caran-3-ol	-61.90	4.91	12.46	12.46	-5.78	0.61	19
C10H18O	Cyclodecanone	-72.90	-1.07	13.53	13.53	-0.48	-1.23	19
C10H20O	2,2,5,5-Tetramethyl-3-hexanone	-94.14	1.39	33.79	33.79	4.49	2.58	19
C10H22O	Decanol	-94.46	-2.05	18.88	18.88	-0.52	-2.14	19
C10H22O	Dipentyl ether	-93.10	3.74	26.10	26.10	3.91	3.38	19
C11H14O	2,4,5-Trimethyl-acetophenone	-45.20	-3.45	16.43	16.43	-0.87	-2.74	19
C11H14O	2,4,6-Trimethyl-acetophenone	-49.00	-0.34	17.34	17.34	0.63	0.00	19
C11H16O	2-tert-Butyl-p-cresol	-49.47	-1.78	16.98	16.98	-4.38	-4.71	19
C11H16O	3-Methyl-2-phenylbutane-2-ol	-50.50	3.56	13.98	13.98	1.96	-0.21	19
C11H20O	Cycloundecanone	-76.96	-3.15	15.13	15.13	-1.31	-2.24	19
C11H22O	2,2,6,6-Tetramethyl-4-heptanone	-100.70	1.06	32.88	32.88	2.41	2.63	19
C11H22O	Dipentyl ketone	-92.59	-0.59	23.85	23.85	1.38	-1.93	19
C11H24O	Decyl methyl ether	-91.08	-2.00	22.43	22.43	-1.15	-1.55	19
C12H8O	Dibenzofuran	11.30	11.23	8.11	8.11	10.79	11.66	19
C12H10O	m-Hydroxybiphenyl	5.10	-3.93	-6.53	-6.53	-3.60	-4.71	19
C12H10O	o-Hydroxybiphenyl	4.00	-1.55	-2.74	-2.74	0.06	-2.12	19
C12H10O	p-Hydroxybiphenyl	0.00	1.10	-0.93	-0.93	1.98	0.52	19
C12H16O	Isobutyl phenyl ketone	-38.41	-8.60	9.22	9.22	-4.08	-6.55	19
C12H18O	2,6-Diisopropylphenol	-60.73	3.14	22.24	22.24	2.78	1.14	19
C13H10O	Benzophenone	11.93	0.61	3.42	3.42	6.68	3.42	19
C14H10O	Anthone	5.59	3.64	1.86	1.86	3.72	4.25	19
C21H30O	1,1'-Diadamantylketone	-87.90	11.81	10.53	10.53	-0.03	6.83	19
NO	Nitric oxide, cation	237.00	2.04	11.56	11.56	11.56	8.55	4
NO	Nitric oxide	21.58	2.31	6.14	6.14	6.14	0.72	4
CNO	NCO	38.10	-13.15	-1.12	-1.12	-1.12	-4.62	4
CNHO	Hydrogen isocyanate	-24.30	0.28	3.22	3.22	3.29	0.89	4
CNH3O	Formamide	-44.50	-0.31	6.07	6.07	3.86	0.40	19
C2NH5O	Acetaldoxime	-5.39	-7.81	2.82	2.82	-1.97	-6.53	19
C2NH5O	Acetamide	-56.96	1.37	8.75	8.75	1.85	0.40	19
C3NH3O	Isoxazole	19.60	1.99	3.32	3.32	3.73	3.09	19
C3NH3O	Oxalone	-3.71	3.86	1.65	1.65	2.06	4.09	19
C3NH5O	Acrylamine	-31.12	0.29	6.26	6.26	3.02	0.89	19
C3NH5O	Methoxyacetonitrile	-8.50	-0.58	5.26	5.26	-0.25	-1.30	19
C3NH7O	Dimethylformamide	-45.80	1.42	13.88	13.88	4.80	1.97	6
C3NH7O	N-Methyl acetamide	-59.27	4.18	14.16	14.16	4.76	3.87	19
C3NH7O	Propanamide	-61.89	2.02	12.25	12.25	3.76	1.44	19
C3NH9O	Dimethylaminomethanol	-48.60	-5.60	8.46	8.46	-2.18	-3.44	19
C4NH5O	3-Methyl isoxazole	8.52	3.66	8.77	8.77	4.55	4.70	19
C4NH5O	5-Methyl isoxazole	8.14	3.83	8.52	8.52	4.34	3.22	19
C4NH7O	2-Pyrrolidinone	-47.17	-3.62	0.26	0.26	-4.01	-2.56	19
C4NH7O	4,5-Dihydro-2-methyl oxazole	-31.18	0.05	5.59	5.59	-1.60	-0.99	19
C4NH7O	Methacrylamide	-37.69	-1.46	7.56	7.56	0.00	-1.78	19
C4NH9O	2-Methyl propanamide	-67.50	1.22	15.57	15.57	3.99	1.56	19
C4NH9O	Butanamide	-66.70	1.58	13.18	13.18	3.02	0.81	19
C4NH9O	Isobutylamide	-67.50	1.22	15.57	15.57	3.99	1.57	19
C4NH11O	N,N-Diethyl-hydroxylamine	-29.10	-7.98	9.22	9.22	-3.31	-6.02	19
C5NH5O	2-Pyridinol	-19.00	4.24	3.27	3.27	4.16	1.88	19
C5NH5O	3-Pyridinol	-10.40	2.14	0.97	0.97	1.85	-0.44	19
C5NH5O	4-Pyridinol	-7.20	-3.48	-5.89	-5.89	-5.00	-6.81	19
C5NH5O	Pyridine 1 oxide	21.00	4.47	2.23	2.23	3.10	2.95	19
C5NH7O	3,5-Dimethyl isoxazole	-4.30	6.86	15.30	15.30	6.51	6.22	19
C5NH9O	1-Methyl-2-pyrrolidinone	-50.39	-1.27	7.58	7.58	-0.91	0.39	19
C5NH9O	2-Ethyl-4,5-dihydro-oxazole	-35.59	0.89	7.73	7.73	-1.17	-0.90	19
C5NH9O	N,N-Dimethylamino-2-propen-3-al	-24.85	3.42	15.17	15.17	6.10	3.61	19
C5NH11O	1-(Dimethylamino)-2-propanone	-43.04	-4.34	11.81	11.81	-3.13	-4.15	19
C5NH11O	2,2-Dimethyl-propanamide	-74.83	4.25	21.64	21.64	5.31	3.35	19
C5NH11O	N,N-Dimethyl propanamide	-59.79	1.09	18.64	18.64	3.34	0.65	19
C6NH7O	2-Hydroxy-6-methylpyridine	-28.75	4.00	6.25	6.25	2.53	1.32	19
C6NH7O	3-Hydroxy-2-methylpyridine	-20.20	2.72	6.13	6.13	2.48	0.20	19
C6NH7O	3-Hydroxy-6-methylpyridine	-16.70	-0.96	2.06	2.06	-1.68	-3.27	19
C6NH7O	4-Hydroxy-2-methylpyridine	-17.10	-3.54	-2.81	-2.81	-6.54	-7.21	19
C6NH7O	6-Methyl-2(1H)-pyridinone	-28.75	-0.99	-1.48	-1.48	-5.40	-2.87	19
C6NH7O	m-Amino phenol	-23.60	2.26	-1.13	-1.13	-2.19	-1.84	19
C6NH7O	o-Amino phenol	-24.95	5.98	5.30	5.30	4.33	4.53	19
C6NH7O	p-Amino phenol	-21.60	1.40	1.61	1.61	0.17	0.04	19
C6NH9O	Trimethyl isoxazole	-4.80	-2.32	12.70	12.70	-0.60	-1.75	19
C6NH11O	Caprolactam	-57.27	0.69	4.76	4.76	-1.89	-0.71	19
C6NH11O	Cyclohexanone oxime	-17.90	-9.57	0.02	0.02	-7.06	-8.65	19
C6NH13O	N,N-Diethyl acetamide	-68.64	0.23	18.37	18.37	0.72	0.18	19
C6NH13O	N,N-Dimethylbutyramine	-64.74	0.79	19.66	19.66	2.73	0.13	19
C7NH5O	Benzoxazole	10.79	5.10	4.37	4.37	5.72	7.20	19
C7NH5O	Isocyanatobenzene	-3.48	5.32	7.32	7.32	8.55	8.47	19
C7NH7O	Benzamide	-24.12	4.45	7.62	7.62	6.28	4.50	19
C7NH11O	N,N-Dimethylamino-2,4-pentadiene-5-al	-6.95	-0.52	11.33	11.33	2.53	-0.63	19
C7NH13O	2-Methoxy-3,3-dimethylbutanenitrile	-39.40	6.01	20.56	20.56	3.13	2.40	19
C7NH15O	N,N-Diethylaminoacetone	-55.76	-2.76	17.82	17.82	-0.37	-1.38	19
C7NH15O	N,N-Dimethyl-tert-butylcarboxamide	-68.38	2.52	27.18	27.18	2.50	1.22	19
C8NH5O	alpha-oxo Benzeneacetonitrile	28.10	-1.08	2.11	2.11	3.70	0.92	19
C8NH9O	1,3-dimethyl-2-nitroso-benzene	33.40	-8.48	1.46	1.46	-6.96	-11.33	19
C8NH9O	N-methyl-N-phenyl formamide	-18.07	2.23	8.08	8.08	5.12	3.16	19
C8NH17O	Octanone-1-oxime	-35.70	-7.31	13.18	13.18	-1.17	-6.19	19
C8NH17O	Octanone-2-oxime	-43.20	-2.27	18.31	18.31	0.97	-2.77	19
C8NH17O	Octanone-3-oxime	-41.30	-6.57	16.43	16.43	-0.60	-5.23	19
C8NH17O	Octanone-4-oxime	-43.30	0.92	20.77	20.77	3.47	-0.33	19
C9NH7O	2(1H)-Quinolinone	-6.09	-1.49	-5.34	-5.34	-3.35	-1.03	19
C9NH7O	3-Phenyl isoxazole	33.30	11.90	12.49	12.49	14.13	14.29	19
C9NH7O	4-Quinolinol	4.97	1.22	-2.06	-2.06	-0.05	-1.06	19
C9NH7O	5-Phenyl isoxazole	38.30	5.57	6.68	6.68	8.61	6.90	19
C9NH7O	8-Quinolinol	1.60	3.25	0.57	0.57	2.87	1.12	19
C9NH7O	a-Cyanoacetophenone	16.80	1.39	3.43	3.43	3.63	0.33	19
C9NH11O	2,4,6-Trimethylnitrosobenzene	25.67	-10.35	2.33	2.33	-10.81	-14.17	19
C9NH11O	N,N-Dimethyl benzamide	-20.60	0.37	10.08	10.08	3.39	1.23	19
C9NH13O	N,N-Dimethyamino-2,4,6-heptatriene-7-al	5.17	0.94	12.28	12.28	3.75	0.60	19
C9NH17O	2,2,6,6-Tetramethyl-4-piperidinone	-65.40	-0.66	11.21	11.21	-10.03	-3.22	19
C10NH9O	2-Methyl-4-hydroxyquinoline	-5.60	1.64	1.72	1.72	-0.84	-0.65	19
C10NH9O	2-Methyl-8-quinolinol	-9.42	4.16	5.46	5.46	3.20	2.16	19
C10NH9O	3-Methyl-5-phenyl isoxazole	24.50	10.04	14.84	14.84	12.13	11.32	19
C10NH9O	4-Methyl-2-hydroxyquinoline	-14.60	6.13	8.61	8.61	5.81	5.19	19
C10NH9O	5-Methyl-3-phenyl isoxazole	23.60	12.01	15.88	15.88	12.97	12.72	19
C10NH9O	beta-Cyanopropiophenone	7.20	4.01	5.60	5.60	4.36	1.10	19
C10NH11O	2,4,6-Trimethylbenzonitrile, N-oxide	32.70	-8.38	-1.48	-1.48	-14.18	-12.13	19
C10NH13O	2-(Dimethylamino)-acetophenone	-11.10	-2.23	11.73	11.73	3.28	0.75	19
C10NH13O	N,N,4-Trimethyl benzamide	-26.90	-2.64	10.82	10.82	-0.61	-2.40	19
C11NH13O	(E)-3-(Methylamino)-1-phenyl-but-2-enone	-12.80	3.32	8.87	8.87	1.64	1.92	19
C11NH15O	1-Propanone, 2-(dimethylamino)-1-phenyl-	-16.70	-3.68	12.08	12.08	0.71	-1.56	19
C11NH15O	2-Propanamine, 2-methyl-N-(phenylmethylene)-, N	7.40	5.67	14.05	14.05	1.26	1.66	19
C11NH17O	1-Adamantanecarboxamide	-76.20	5.96	7.67	7.67	0.60	4.67	19
C11NH23O	N,N-Dimethylnonamide	-89.40	0.68	27.02	27.02	2.34	-0.51	19
C12NH9O	Phenoxazine	22.50	1.26	-4.59	-4.59	-1.68	-1.26	19
C12NH17O	2-(Diethylamino)-1-phenylethanone	-23.00	-2.56	14.91	14.91	3.86	0.94	19
C13NH9O	9,10-Dihydro-9-oxoacridine	8.30	4.76	-1.03	-1.03	2.14	4.62	19
C13NH11O	Benzenamine, N-(phenylmethylene)-, N-oxide	62.90	-1.14	-3.81	-3.81	0.50	-1.78	19
C13NH19O	1-Propanone, 2-(diethylamino)-1-phenyl-	-29.70	-2.13	18.19	18.19	4.14	1.19	19
C13NH21O	N,N-Dimethyl-1-adamantylcarboxamide	-68.40	0.64	8.83	8.83	-5.12	-1.14	19
C14NH21O	4-Isopropylbenzylidene t-butylamine N-oxide	-12.20	5.42	23.87	23.87	1.78	1.71	19
N2O	Nitrous oxide	19.60	11.71	8.29	8.29	8.29	8.35	4
CN2H4O	Urea	-58.70	6.00	14.21	14.21	9.88	7.59	6
C2N2H6O	N-Methyl urea	-56.33	3.93	14.67	14.67	8.04	5.29	19
C4N2H6O	Dimethyl furazan	25.60	-1.04	17.36	17.36	8.59	3.08	19
C4N2H10O	Isopropylurea	-69.26	2.61	15.97	15.97	4.41	3.67	19
C5N2H8O	5-Amino-3,4-dimethylisoxazole	1.24	0.17	13.88	13.88	3.18	2.80	19
C5N2H12O	(1-Methylpropyl) urea	-73.38	2.65	17.48	17.48	4.47	3.17	19
C5N2H12O	N,N-diethylurea	-65.08	0.16	17.23	17.23	2.36	1.02	19
C5N2H12O	Tetramethylurea	-49.13	-0.63	21.89	21.89	4.34	-0.13	19
C4N3H5O	4-Amino-2(1H)-pyrimidinone	-14.20	3.37	8.80	8.80	7.79	3.74	19
O2	Oxygen (Singlet)	22.00	10.35	19.71	19.71	19.71	3.67	31
H2O2	Hydrogen peroxide	-32.50	-8.54	8.51	8.51	8.49	2.27	4
CO2	Carbon dioxide	-94.05	0.06	9.24	9.24	9.24	9.53	4
CHO2	Formate, anion	-106.60	-11.99	-8.58	-8.58	-8.58	-6.26	14
CH2O2	Formic acid	-90.50	-1.60	2.51	2.51	2.57	0.95	6
C2H2O2	trans Glyoxal	-50.70	-3.98	4.64	4.64	4.85	-1.83	6
C2H3O2	Acetate, anion	-122.50	-7.68	-2.91	-2.91	-7.70	-4.24	14
C2H4O2	Acetic acid	-103.30	1.05	6.78	6.78	2.17	1.10	6
C2H4O2	Methyl formate	-83.60	-4.14	3.31	3.31	-0.83	-0.37	12
C2H6O2	Dimethyl peroxide	-30.10	-6.72	15.82	15.82	7.19	2.42	6
C2H6O2	Ethylene glycol	-93.90	-0.07	1.00	1.00	-2.16	-1.33	6
C3O2	Carbon suboxide	-22.40	-20.63	-20.67	-20.67	-20.49	-18.61	6
C3H4O2	2-Oxo-propanal	-64.80	-4.25	6.77	6.77	2.36	-2.90	19
C3H4O2	2-Propenoic acid	-79.00	2.13	5.67	5.67	4.69	3.27	19
C3H4O2	beta-Propiolactone	-67.61	0.44	4.36	4.36	1.63	6.83	19
C3H6O2	1,3-Dioxalane	-72.10	-5.50	-7.33	-7.33	-10.90	-6.36	19
C3H6O2	Ethyl formate	-95.20	0.69	8.61	8.61	2.61	3.06	19
C3H6O2	Methyl acetate	-97.90	0.15	9.38	9.38	0.57	1.17	12
C3H6O2	Propionic acid	-108.40	1.31	9.58	9.58	3.24	1.68	6
C3H8O2	1,3-Propanediol	-97.61	0.25	4.58	4.58	-0.11	-0.29	19
C3H8O2	2-Methoxyethanol	-90.07	0.56	7.53	7.53	0.27	1.25	19
C3H8O2	Dimethoxymethane	-83.21	-6.73	0.92	0.92	-8.52	-4.25	19
C3H8O2	Propylene glycol	-102.70	1.85	5.85	5.85	-0.41	-0.23	19
C4H6O2	2-Butenoic acid	-88.07	1.43	6.55	6.55	2.06	1.37	19
C4H6O2	2-Methyl-2-propenic acid	-87.79	3.16	10.75	10.75	5.07	3.41	19
C4H6O2	Diacetyl	-78.20	-4.33	8.23	8.23	-0.78	-4.64	6
C4H6O2	gamma Butyrolactone	-87.00	-2.88	-0.06	-0.06	-4.32	-1.38	19
C4H6O2	Methyl 2-propenoate	-79.59	7.31	14.26	14.26	9.12	9.21	19
C4H8O2	1,1 Dimethoxy ethene	-67.10	-0.01	9.79	9.79	-0.19	3.21	19
C4H8O2	1,3 Dioxan	-80.88	-3.02	-5.51	-5.51	-10.54	-5.74	19
C4H8O2	1,4-Dioxane	-75.50	-3.52	-5.20	-5.20	-10.15	-6.57	16
C4H8O2	Ethyl acetate	-106.46	2.63	12.74	12.74	1.92	2.04	19
C4H10O2	1,2-Dimethoxyethane	-81.93	-4.20	6.35	6.35	-5.11	-2.85	19
C4H10O2	1,4 Butandiol	-101.80	-1.59	4.17	4.17	-2.05	-2.05	19
C4H10O2	Diethyl peroxide	-46.10	-4.63	19.84	19.84	7.88	2.72	6
C4H10O2	Dimethyl acetal	-93.10	-0.06	10.81	10.81	-2.96	0.57	16
C5H8O2	Acetylacetone	-91.90	-1.97	7.38	7.38	-3.09	-4.01	19
C5H10O2	Ethyl propionate	-111.50	2.90	15.58	15.58	3.08	2.63	19
C5H10O2	Isopropyl acetate	-115.10	4.00	15.09	15.09	1.25	1.91	16
C5H12O2	1,5 Pentandiol	-105.60	-2.72	4.75	4.75	-3.04	-3.17	19
C6H4O2	p-Benzoquinone	-29.30	0.59	0.51	0.51	1.65	0.93	6
C6H6O2	1,2-Benzenediol	-65.68	7.57	6.37	6.37	7.41	5.18	19
C6H6O2	Hydroquinone	-66.20	4.15	1.33	1.33	2.49	1.00	19
C6H6O2	Resorcinol	-68.04	3.86	-1.44	-1.44	-0.28	-0.37	19
C6H8O2	1,3-Cyclohexanedione	-80.21	-7.01	-4.82	-4.82	-10.17	-9.64	19
C6H8O2	1,4-Cyclohexanedione	-79.49	-6.98	-4.11	-4.11	-9.33	-9.48	19
C6H10O2	2,4-Hexanedione	-105.10	6.57	18.95	18.95	6.89	4.89	19
C6H10O2	2-Oxepanone	-94.70	-0.68	6.33	6.33	-0.56	0.49	19
C6H10O2	3-Methyl-2,4-pentandione	-102.50	3.62	17.83	17.83	4.63	2.21	19
C6H10O2	Ethyl-(E)-2-butenoate	-89.80	1.32	11.08	11.08	0.37	0.62	19
C6H12O2	1,1-Dimethoxy-2-butene	-72.40	-4.60	5.29	5.29	-7.39	-4.73	19
C6H12O2	4-Hydroxy-4-methylpentan-2-one	-116.20	1.89	11.99	11.99	-1.61	-2.23	19
C6H12O2	5,5-Dimethyl-1,3-dioxane	-100.67	3.97	9.36	9.36	-3.22	1.56	19
C6H12O2	cis-2,4-Dimethyl-1,3-dioxane	-102.30	5.54	6.60	6.60	-5.07	-1.52	19
C6H12O2	Ethyl butanoate	-115.90	2.16	16.27	16.27	2.11	1.75	19
C6H12O2	Hexanoic acid	-122.50	0.21	13.19	13.19	2.09	0.38	19
C6H12O2	Methyl 2-methylbutanoate	-117.70	4.19	21.62	21.62	6.59	6.40	19
C6H12O2	Methyl 2,2-dimethyl-propanoate	-118.16	4.55	23.63	23.63	5.75	5.68	19
C6H12O2	Methyl 3-methylbutanoate	-119.00	5.20	20.89	20.89	5.91	6.69	19
C6H12O2	Methyl pentanoate	-112.70	0.04	14.91	14.91	1.22	1.27	19
C6H12O2	t-Butyl acetate	-123.40	4.94	18.66	18.66	0.37	2.07	19
C6H12O2	trans 4,5-Dimethyl-1,3-dioxane	-98.20	1.56	4.54	4.54	-6.83	-2.47	19
C6H14O2	1,1-Diethoxy ethane	-108.41	-1.20	8.73	8.73	-7.68	-4.28	19
C6H14O2	1,1-Dimethoxy-butane	-101.70	-1.28	12.87	12.87	-3.96	-0.88	19
C6H14O2	1,2-Diethoxy ethane	-97.57	0.28	12.84	12.84	-2.43	-1.14	19
C6H14O2	1,6-Hexanediol	-109.80	-3.69	5.25	5.25	-4.08	-4.24	19
C6H14O2	2,3-Dimethyl-2,3-butanediol	-129.20	8.50	18.83	18.83	0.80	0.84	19
C7H6O2	3-(2-Furanyl)-2-propenal	-25.30	4.81	2.12	2.12	3.50	3.49	19
C7H6O2	Benzoic acid	-70.10	2.54	4.01	4.01	5.38	4.03	6
C7H6O2	Phenyl formate	-51.55	1.88	4.68	4.68	5.97	5.60	19
C7H6O2	Tropolone	-37.20	5.82	5.18	5.18	6.31	5.89	19
C7H8O2	3-Methyl-1,2-benzenediol	-71.53	6.70	9.30	9.30	4.33	2.41	19
C7H8O2	4-Methyl 1,2-Benzenediol	-71.32	4.18	6.87	6.87	3.15	1.33	19
C7H10O2	Ethyl 2-methylene-3-butenoate	-69.20	5.14	15.59	15.59	7.70	6.77	19
C7H10O2	Ethyl 2-pentynoate	-59.80	11.31	23.22	23.22	10.87	12.83	19
C7H10O2	Ethyl 3-pentynoate	-56.80	5.69	14.45	14.45	2.69	4.40	19
C7H10O2	Ethyl 4-pentynoate	-55.70	9.79	13.35	13.35	4.88	7.05	19
C7H12O2	3,5-Heptanedione	-104.90	2.08	17.23	17.23	3.57	0.79	19
C7H12O2	3-Ethyl-2,4-pentanedione	-105.10	0.84	16.46	16.46	2.01	-0.48	19
C7H12O2	5-Methyl-2,4-hexanedione	-108.20	3.66	19.66	19.66	4.87	2.46	19
C7H12O2	Butyl 2-propenoate	-89.70	1.40	12.48	12.48	2.10	1.58	19
C7H12O2	Ethyl (Z)-2-pentenoate	-94.30	1.43	12.74	12.74	0.46	0.54	19
C7H12O2	Ethyl (Z)-3-pentenoate	-92.60	-1.48	9.37	9.37	-2.59	-2.63	19
C7H12O2	Ethyl 4-pentenoate	-92.10	2.95	11.12	11.12	1.07	1.13	19
C7H12O2	Ethyl trans-2-pentenoate	-94.20	1.33	12.64	12.64	0.36	0.44	19
C7H12O2	Heptanolactone	-98.30	0.49	8.73	8.73	-0.89	3.60	19
C7H12O2	Isopropyl 2-butenoate	-98.20	2.45	13.44	13.44	-0.32	0.38	19
C7H12O2	Propyl (E)-2-butenoate	-94.40	0.89	12.37	12.37	-0.01	0.10	19
C7H14O2	(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane	-106.80	3.60	6.60	6.60	-8.23	-4.94	19
C7H14O2	1,1-Dimethoxycyclopentane	-95.00	-3.47	4.42	4.42	-9.28	-4.58	19
C7H14O2	1,1-Dimethylpropyl acetate	-128.80	5.77	21.97	21.97	2.05	3.39	19
C7H14O2	Ethyl 2-methylbutanoate	-123.35	3.03	20.88	20.88	4.13	3.71	19
C7H14O2	Ethyl 3-methylbutanoate	-126.00	5.37	21.32	21.32	4.78	5.28	19
C7H14O2	Ethyl pentanoate	-121.20	2.46	18.21	18.21	2.51	2.07	19
C7H14O2	Methyl 3,3-dimethylbutanoate	-122.30	1.80	20.97	20.97	1.68	3.76	19
C7H14O2	Methyl hexanoate	-118.00	0.28	16.76	16.76	1.51	1.41	19
C7H16O2	1,3-Diethoxypropane	-104.30	2.77	15.87	15.87	-0.97	0.32	19
C7H16O2	1,7-Heptanediol	-114.10	-4.34	6.18	6.18	-4.71	-4.94	19
C8H8O2	m-Methylbenzoic acid	-78.37	1.73	7.27	7.27	3.90	2.60	19
C8H8O2	Methyl benzoate	-66.84	4.13	8.84	8.84	6.10	6.12	19
C8H8O2	o-Methylbenzoic acid	-76.63	-0.76	5.57	5.57	2.26	1.50	19
C8H8O2	p-Methylbenzoic acid	-78.97	1.78	6.61	6.61	3.22	2.51	19
C9H10O2	1,3-Dioxolane-2-phenyl	-49.07	-1.76	-9.58	-9.58	-9.78	-6.61	19
C9H10O2	2,3-Dimethylbenzoic acid	-82.65	-2.92	7.96	7.96	-0.07	-0.63	19
C9H10O2	2,4-Dimethylbenzoic acid	-84.85	-0.40	6.45	6.45	-1.69	-1.55	19
C9H10O2	2,5-Dimethylbenzoic acid	-83.91	-0.73	7.55	7.55	-0.57	-1.43	19
C9H10O2	2,6-Dimethylbenzoic acid	-81.64	-5.28	4.86	4.86	-2.52	-2.72	19
C9H10O2	2-Ethylbenzoic acid	-81.43	-1.09	7.93	7.93	3.57	2.04	19
C9H10O2	3,4-Dimethylbenzoic acid	-86.62	0.30	10.91	10.91	2.65	1.37	19
C9H10O2	3,5-Dimethylbenzoic acid	-87.12	1.41	10.71	10.71	2.61	1.56	19
C9H10O2	3-Ethylbenzoic acid	-82.89	0.99	8.98	8.98	4.21	2.27	19
C9H10O2	4-Ethylbenzoic acid	-84.99	2.71	10.11	10.11	5.33	3.81	19
C9H10O2	Methyl 4-methylbenzoate	-74.71	2.44	10.56	10.56	3.06	3.69	19
C10H8O2	1,2-Naphthalenediol	-47.92	2.88	1.06	1.06	2.94	1.83	19
C10H8O2	1,3-Naphthalenediol	-50.48	3.48	-3.90	-3.90	-1.57	-1.03	19
C10H8O2	1,4-Naphthalenediol	-47.08	3.20	-2.02	-2.02	0.33	-1.07	19
C10H8O2	2,3-Naphthalenediol	-46.08	3.95	0.64	0.64	2.82	1.74	19
C10H10O2	1-Phenyl-1,3-butanedione	-58.34	-1.85	4.99	4.99	0.76	-1.37	19
C10H12O2	2,3,4-Trimethylbenzoic acid	-90.18	-3.54	13.82	13.82	-1.02	-1.33	19
C10H12O2	2,3,5-Trimethylbenzoic acid	-91.35	-3.27	12.19	12.19	-0.82	-2.08	19
C10H12O2	2,3,6-Trimethylbenzoic acid	-88.72	-6.31	9.39	9.39	-3.22	-3.93	19
C10H12O2	2,4,5-Trimethylbenzoic acid	-92.30	-3.70	11.03	11.03	-1.96	-2.60	19
C10H12O2	2,4,6-Trimethylbenzoic acid	-89.44	-6.80	6.04	6.04	-6.43	-5.54	19
C10H12O2	2-Isopropyl benzoic acid	-85.85	-1.53	10.13	10.13	2.53	1.13	19
C10H12O2	2-Methyl-2-phenyl-1,3-dioxolane	-62.60	4.36	-0.65	-0.65	-5.04	-2.95	19
C10H12O2	3,4,5-Trimethylbenzoic acid	-93.16	-0.81	14.63	14.63	1.45	-0.26	19
C10H12O2	3-Isopropyl benzoic acid	-89.75	1.21	13.62	13.62	5.68	3.77	19
C10H12O2	4-Isopropyl benzoic acid	-91.47	2.74	14.73	14.73	6.76	5.11	19
C10H14O2	2-Isopropyl-6-methyl-pyrocatechol	-90.61	1.95	14.85	14.85	0.65	-1.40	19
C10H18O2	Cyclohexyl butanoate	-130.40	4.31	15.59	15.59	0.89	2.42	19
C10H20O2	Ethyl octanoate	-136.20	2.31	22.86	22.86	2.51	1.69	19
C10H22O2	1,10-Decanediol	-125.00	-8.67	6.63	6.63	-8.92	-9.43	19
C11H8O2	1-Naphthoic acid	-53.33	5.43	2.93	2.93	5.48	5.56	19
C11H8O2	Isonaphthoic acid	-55.56	4.22	4.38	4.38	6.87	6.23	19
C11H14O2	2,3,4,5-Tetramethylbenzoic acid	-95.29	-5.91	14.37	14.37	-4.23	-4.68	19
C11H14O2	2,3,4,6-Tetramethylbenzoic acid	-95.15	-6.89	12.79	12.79	-5.79	-5.79	19
C11H14O2	2,3,5,6-Tetramethylbenzoic acid	-95.63	-3.98	15.71	15.71	-3.65	-3.87	19
C11H14O2	p-tert-Butyl benzoic acid	-95.24	1.99	18.73	18.73	5.50	4.13	19
C11H20O2	Oxacyclododecan-2-one	-123.60	-4.78	9.19	9.19	-4.53	-3.96	19
C11H22O2	Ethyl nonanoate	-141.10	2.16	24.32	24.32	2.41	1.49	19
C11H24O2	1,1-Dibutoxypropane	-132.10	2.12	21.01	21.01	-2.00	-0.53	19
C12H16O2	5,5-Dimethyl-2-phenyl-1,3-dioxane	-74.40	4.22	8.28	8.28	-1.12	1.22	19
C12H16O2	Pentamethylbenzoic acid	-101.10	-6.46	18.43	18.43	-4.86	-5.26	19
C12H22O2	2,2,6,6-Tetramethyl-3,5-heptanedione	-126.30	-7.12	25.53	25.53	-4.18	-6.08	19
C12H24O2	Ethyl decanoate	-146.30	2.32	26.07	26.07	2.60	1.59	19
C13H8O2	Xanthone	-23.50	3.72	-0.01	-0.01	3.16	2.95	19
C13H10O2	Phenyl benzoate	-34.00	3.22	4.53	4.53	7.27	5.22	19
C14H8O2	9,10-Anthroquinone	-18.10	2.92	3.72	3.72	7.18	4.90	19
C14H8O2	9,10-Phenanthroquinone	-11.10	-1.23	4.00	4.00	7.24	4.13	19
NO2	Nitrogen dioxide	7.91	-14.08	-17.46	-17.46	-17.46	-13.38	4
NHO2	Nitrous acid, trans	-18.80	-5.92	0.33	0.33	0.42	-4.81	4
CNH3O2	Methyl nitrite	-15.80	-5.84	3.59	3.59	-0.71	-3.39	6
CNH3O2	Nitromethane	-17.90	2.09	6.11	6.11	1.59	0.71	6
C2NH5O2	Ethyl nitrite	-25.90	-1.30	7.52	7.52	1.32	-1.25	19
C2NH5O2	Glycine	-93.70	-0.38	4.48	4.48	0.48	0.46	6
C2NH5O2	Methyl carbamate	-101.60	6.28	15.31	15.31	9.39	9.33	19
C2NH5O2	Nitroethane	-23.50	3.34	8.43	8.43	2.09	0.86	6
C3NH7O2	Alanine	-99.12	-1.09	6.70	6.70	-0.24	0.07	19
C3NH7O2	beta-Alanine	-101.00	3.09	9.19	9.19	3.58	3.36	19
C3NH7O2	Isopropylnitrite	-31.90	-1.83	8.58	8.58	-0.88	-3.28	19
C3NH7O2	N-Methylglycine	-87.77	-4.84	2.86	2.86	-2.95	-3.46	19
C3NH7O2	Propyl nitrite	-28.40	-3.94	7.71	7.71	-0.27	-3.19	19
C3NH7O2	Urethane	-106.70	5.21	15.01	15.01	7.05	6.59	19
C4NH5O2	Methyl cyanoacetate	-58.15	-0.48	4.96	4.96	-0.09	-0.72	19
C4NH5O2	Succinimide	-89.75	-2.19	0.18	0.18	-2.05	-1.34	19
C4NH9O2	2-Nitrobutane	-39.10	7.59	16.00	16.00	5.16	4.77	16
C4NH9O2	2-Nitroisobutane	-42.20	9.91	20.15	20.15	6.15	6.52	32
C4NH9O2	4-Aminobutanoic acid	-105.00	2.16	9.98	9.98	2.87	2.65	19
C4NH9O2	Isobutyl nitrite	-36.10	-2.20	11.63	11.63	0.83	-1.53	19
C4NH9O2	n-Butyl nitrite	-34.80	-2.36	9.83	9.83	0.43	-2.30	19
C4NH9O2	Sec-butyl nitrite	-36.50	-2.33	10.41	10.41	-0.68	-3.39	19
C4NH9O2	t-Butyl nitrite	-41.00	2.32	13.16	13.16	-0.79	-2.03	19
C4NH11O2	Diethanolamine	-94.91	2.20	5.01	5.01	-0.68	1.33	19
C5NH5O2	N-Methylmaleimide	-61.19	6.21	12.55	12.55	9.42	10.40	19
C5NH7O2	Glutarimide	-94.07	-2.15	-3.13	-3.13	-6.84	-5.63	19
C5NH7O2	N-Methylsuccinimide	-93.10	0.19	7.74	7.74	1.33	1.67	19
C5NH9O2	Proline	-87.52	-7.96	-4.50	-4.50	-8.24	-4.65	19
C5NH11O2	5-Aminovaleric acid	-109.98	1.67	11.08	11.08	2.39	2.02	19
C5NH11O2	N,N-Dimethylglycine methyl ester	-88.53	-2.06	14.27	14.27	-0.02	1.28	19
C5NH11O2	tert-Pentyl nitrite	-45.80	2.25	16.10	16.10	0.59	-1.20	19
C5NH11O2	Valine	-108.20	-0.58	10.68	10.68	-0.63	-0.10	33
C5NH13O2	1,1-Dimethoxy-trimethylamine	-85.00	-4.28	12.05	12.05	-4.50	-3.05	19
C6NH5O2	Niacin	-52.94	-3.26	-2.68	-2.68	-1.32	-3.66	19
C6NH5O2	Nitrobenzene	15.40	4.20	1.88	1.88	3.11	2.78	12
C6NH9O2	Ethyl 2-cyanopropionate	-74.60	2.55	12.35	12.35	2.52	1.40	19
C6NH13O2	Ethyl N,N-dimethylglycinate	-97.30	-0.05	16.66	16.66	0.58	1.82	19
C6NH13O2	Hexanoic acid, 6-amino-	-115.30	0.68	10.66	10.66	0.43	0.40	19
C6NH13O2	Isoleucine	-110.00	-4.15	10.27	10.27	-2.71	-2.28	33
C6NH13O2	Leucine	-113.10	-1.40	12.19	12.19	-1.14	-0.76	33
C6NH13O2	Methyl N,N-dimethylalaninate	-94.30	-2.91	15.92	15.92	-1.44	0.09	19
C6NH15O2	N,N-Dimethylacetamide dimethyl acetal	-92.50	-2.83	15.14	15.14	-5.59	-3.79	19
C7NH7O2	m-Aminobenzoic acid	-69.15	2.87	3.86	3.86	3.33	2.27	19
C7NH7O2	o-Aminobenzoic acid	-70.80	1.32	0.14	0.14	0.20	-0.34	19
C7NH7O2	p-Aminobenzoic acid	-70.24	0.17	0.58	0.58	0.02	-0.23	19
C7NH7O2	p-Nitrotoluene	7.38	2.55	3.34	3.34	-0.19	0.16	19
C7NH7O2	Phenylnitromethane	7.34	4.85	3.59	3.59	3.90	3.91	19
C7NH15O2	Methyl N,N-,a,a-tetramethylglycinate	-108.10	7.96	30.66	30.66	8.87	10.25	19
C8NH9O2	2,6-Dimethylnitrobenzene	2.10	7.59	5.25	5.25	-3.07	-1.63	19
C8NH9O2	2-Amino-2-phenylacetic acid	-67.00	0.32	1.99	1.99	1.58	2.15	19
C8NH9O2	2-Nitro-m-xylene	2.10	0.40	4.37	4.37	-3.55	-2.30	19
C8NH9O2	N-Phenylglycine	-64.20	-1.83	-2.03	-2.03	-1.85	-1.36	19
C8NH17O2	8-Aminocaprylic acid	-125.00	1.52	15.70	15.70	2.36	1.78	19
C9NH7O2	2-Methyl-1H-isoindole-1,3(2H)-dione	-55.90	5.11	12.97	12.97	10.97	12.33	19
C9NH11O2	Nitromesitylene	-6.41	-0.43	6.11	6.11	-6.54	-4.44	19
C9NH11O2	Phenylalanine	-69.30	-3.38	-1.68	-1.68	-3.11	-2.75	33
C9NH16O2	2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy	-51.50	-11.29	-1.50	-1.50	-21.51	-15.21	19
C9NH17O2	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone	-71.20	-6.11	7.61	7.61	-13.99	-10.34	19
C9NH18O2	4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy	-69.60	-4.14	5.04	5.04	-15.45	-8.71	19
C9NH19O2	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol	-82.50	-6.09	6.11	6.11	-16.10	-11.51	19
C10NH7O2	1-Nitroso-2-naphthalenol	8.60	1.88	0.37	0.37	4.51	0.86	19
C10NH7O2	1-Nitroso-4-naphthalenol	17.80	-1.97	-2.92	-2.92	-0.35	-5.19	25
C10NH7O2	2-Nitroso-1-naphthalenol	8.90	0.09	-0.14	-0.14	4.06	-0.25	25
C10NH13O2	N,N-Dimethyl 4-methoxybenzamide	-53.70	-5.90	5.39	5.39	-5.23	-6.25	19
C10NH15O2	1-Nitroadamantane	-45.70	13.11	9.85	9.85	3.27	9.03	19
C10NH15O2	2-Nitroadamantane	-43.00	13.20	7.40	7.40	2.30	7.83	19
C13NH11O2	Phenol, 2-[(phenylimino)methyl]-, N-oxide	12.90	-0.94	-4.66	-4.66	2.49	-1.61	19
C14NH13O2	Benzenamine, N-[(4-methoxyphenyl)methylene]-, N	26.20	-2.42	-3.71	-3.71	-4.76	-4.45	19
C15NH17O2	N-(3-Phenoxy-2-hydroxypropyl)aniline	-44.10	11.97	3.57	3.57	4.98	5.50	19
C2N2H4O2	Oxalamide	-92.52	3.00	13.53	13.53	10.06	5.33	19
C2N2H6O2	N-Nitrodimethylamine	-3.20	5.00	4.10	4.10	-4.55	-2.63	12
C3N2H6O2	Acetyl-urea	-105.60	6.25	13.03	13.03	6.76	4.62	19
C3N2H6O2	Propanediamide	-99.52	0.64	6.86	6.86	2.57	0.17	19
C4N2H4O2	Pyrazine-1,4-dioxide	36.30	-4.05	-4.41	-4.41	-3.29	-3.56	19
C4N2H4O2	Uracil	-72.43	-0.18	-4.25	-4.25	-3.16	-1.75	19
C5N2H6O2	Thymine	-78.56	-3.19	-0.83	-0.83	-4.38	-3.95	19
C6N2H6O2	m-Nitroaniline	14.90	2.98	2.44	2.44	1.55	1.70	19
C6N2H6O2	p-Nitroaniline	13.20	3.81	-0.45	-0.45	-1.13	-0.25	19
C6N2H14O2	Lysine	-102.50	-4.86	4.31	4.31	-6.27	-4.70	33
C8N2H10O2	N,N-Dimethyl-m-nitroaniline	17.40	1.51	9.24	9.24	0.76	0.50	19
C8N2H10O2	N,N-Dimethyl-p-nitroaniline	16.10	4.39	6.14	6.14	-1.98	-1.18	19
C11N2H12O2	Tryptophan	-51.60	-3.30	-3.82	-3.82	-3.60	-0.59	33
C2N3H5O2	Imidodicarbonic diamide	-104.40	4.77	12.00	12.00	9.22	5.35	19
C6N3H9O2	Histidine	-63.50	2.24	3.32	3.32	1.73	3.98	33
C6N4H14O2	Argenine	-84.30	-5.01	5.13	5.13	0.55	-5.28	33
O3	Ozone	34.10	10.39	9.38	9.38	9.38	0.43	4
C3H6O3	1,3,5-Trioxane	-111.32	-4.29	-10.28	-10.28	-12.97	-7.17	19
C3H6O3	Methyl hydroxyacetate	-133.10	1.02	6.57	6.57	1.71	1.10	19
C3H8O3	Glycerol	-138.10	-3.13	-4.46	-4.46	-5.22	-5.29	19
C4H6O3	Acetic anhydride	-137.10	-6.35	7.39	7.39	-1.51	-3.12	6
C4H10O3	Trimethoxymethane	-127.10	-4.42	2.71	2.71	-9.12	-2.57	19
C6H14O3	2,5,8-Trioxanonane	-124.60	-0.44	10.21	10.21	-3.62	0.01	19
C7H6O3	m-Salicylic acid	-112.10	2.81	2.07	2.07	3.74	1.92	19
C7H6O3	o-Salicylic acid	-118.50	4.30	1.87	1.87	5.09	3.62	19
C7H6O3	p-Salicylic acid	-117.70	6.30	4.60	4.60	6.25	5.27	19
C7H14O3	2,3-Butanediol, 2,3-dimethyl-, monoformate	-161.70	9.08	22.26	22.26	4.80	5.95	19
C10H14O3	Trimethoxymethyl benzene	-103.60	3.32	5.82	5.82	-1.37	1.17	19
C10H22O3	1-tert-Butoxy-3-propoxy-2-propanol	-169.20	1.58	19.01	19.01	-3.77	-1.59	19
C11H24O3	1-Butoxy-3-tert-butyl-2-propanol	-172.80	3.48	21.00	21.00	-3.93	-1.82	19
C14H10O3	Benzoic acid, anhydride	-76.30	1.00	7.78	7.78	12.13	8.47	19
NO3	Nitrate radical	17.00	5.20	10.36	10.36	10.36	10.50	4
NO3	Nitrate anion	-74.70	2.27	-15.55	-15.55	-15.55	-6.83	34
NHO3	Nitric acid	-32.10	0.85	-5.06	-5.06	-4.97	-2.18	4
CNH3O3	Methyl nitrate	-29.11	0.57	-3.63	-3.63	-7.74	-2.33	6
C2NH3O3	Oxamic acid	-132.00	5.51	12.94	12.94	11.38	7.01	19
C2NH5O3	Ethyl nitrate	-36.83	2.56	-0.89	-0.89	-7.03	-1.97	6
C3NH7O3	Serine	-133.50	-3.70	-0.79	-0.79	-3.83	-2.71	33
C4NH3O3	2-Nitrofuran	-6.90	4.45	1.52	1.52	2.57	3.51	19
C4NH9O3	Threonine	-140.50	-2.20	4.24	4.24	-2.22	-1.87	33
C6NH5O3	m-Nitrophenol	-25.22	2.22	-0.54	-0.54	0.96	0.00	19
C6NH5O3	o-Nitrophenol	-30.78	3.73	-4.31	-4.31	-0.37	-0.21	19
C6NH5O3	p-Nitrophenol	-27.41	3.77	-2.29	-2.29	-0.77	-0.69	19
C9NH11O3	Tyrosine	-111.60	-3.60	-4.22	-4.22	-5.36	-5.18	33
N2O3	Dinitrogen trioxide	19.80	-0.87	9.41	9.41	9.50	-0.15	4
C4N2H4O3	Barbituric acid	-121.80	-4.95	-10.26	-10.26	-10.40	-9.45	19
C4N2H8O3	Asparagine	-137.80	-4.30	1.05	1.05	-3.33	-3.83	33
C5N2H10O3	Glutamine	-142.40	-2.29	3.33	3.33	-2.79	-3.02	33
C9N2H6O3	8-Hydroxy-5-nitroquinoline	-0.41	5.00	-3.53	-3.53	-0.52	-0.32	19
C3N3H3O3	1,3,5-Triazine-2,4,6(1H,3H,5H)-trione	-134.81	4.34	2.53	2.53	3.88	3.30	19
C6N3H9O3	1,3,5-Trimethyl-s-triazine-2,4,6-trione	-141.10	11.75	22.98	22.98	12.01	8.42	19
C6N3H9O3	2,4,6-Trimethoxy-s-triazine	-70.10	-5.51	12.13	12.13	1.11	-3.17	19
C2H2O4	Oxalic acid	-175.00	12.23	18.13	18.13	18.75	15.45	6
C2H6O4	Dioxybismethanol	-124.50	-5.65	7.63	7.63	5.74	4.53	19
C4H4O4	1,4-Dioxan-2,5-dione	-146.30	-0.97	-1.73	-1.73	-3.29	-0.99	19
C4H6O4	Dimethyl oxalate	-169.52	3.68	19.92	19.92	12.22	11.19	19
C4H8O4	1,3,5,7-Tetroxane	-148.24	-8.31	-16.14	-16.14	-19.43	-7.20	19
C5H8O4	Dimethyl malonate	-176.35	-1.46	8.26	8.26	-0.46	1.61	19
C5H8O4	Ethylmalonic acid	-203.10	5.14	15.41	15.41	10.48	7.68	19
C5H8O4	Methylene diacetate	-186.58	-1.52	6.99	6.99	-2.29	-0.24	19
C5H12O4	Tetramethoxymethane	-173.80	3.43	9.60	9.60	-5.30	3.13	19
C6H10O4	1,1-Diacetoxyethane	-194.20	-1.48	10.13	10.13	-2.46	-2.00	19
C6H10O4	Dimethyl methylmalonate	-183.69	-0.94	14.99	14.99	3.50	3.54	19
C7H12O4	2,2-Diacetoxypropane	-199.30	2.08	11.68	11.68	-5.09	-1.67	19
C7H12O4	Diethyl malonate	-190.10	-0.14	11.27	11.27	-1.44	-0.36	19
C7H12O4	Dimethyl dimethylmalonate	-191.86	4.61	23.43	23.43	7.53	6.94	19
C7H16O4	3,5,7,9-Tetraoxyundecane	-177.10	-4.13	2.65	2.65	-12.22	-1.65	19
C8H16O4	12-Crown-4	-150.80	-9.81	-11.64	-11.64	-20.88	-12.06	19
C10H6O4	5,8-Dihydroxy-1,4-naphthalenedione	-119.30	3.24	-3.72	-3.72	2.43	-1.04	19
C10H10O4	Dimethyl isophthalate	-150.40	3.67	11.65	11.65	5.67	6.48	19
C10H10O4	Dimethyl phthalate	-144.90	-3.41	10.34	10.34	5.01	4.29	19
C10H22O4	1-(tert-Butyldioxy)-3-propoxy-2-propanol	-157.00	-0.77	26.06	26.06	5.40	1.20	19
C11H12O4	Benzal diacetate	-167.30	5.17	12.68	12.68	6.94	6.59	19
C11H24O4	1-Butoxy-1-tert-butyldioxy-2-propanol	-161.30	-3.99	25.50	25.50	0.56	-4.16	19
C12H14O4	1,1-Ethanediol, 2-phenyl-, diacetate	-167.30	-1.58	4.89	4.89	-2.10	-2.00	19
C12H14O4	Benzyl diacetate	-161.77	-7.27	-0.62	-0.62	-7.65	-7.61	19
C14H6O4	1,4,9,10-Anthracenetetrone	-49.95	-11.64	-4.35	-4.35	-0.08	-4.29	19
C14H8O4	1,4-Dihydroxy-9,10-anthracenedione	-112.60	4.27	-3.20	-3.20	4.12	-0.08	19
C14H10O4	Diphenyl oxalate	-104.50	5.12	12.82	12.82	16.23	11.09	19
C14H12O4	Dimethyl naphthalene-2,6-dicarboxylate	-132.70	0.32	9.17	9.17	4.31	5.82	19
C18H30O4	p-Diacetylbenzene diethyl ketal	-189.70	9.25	22.27	22.27	-5.09	-3.01	19
C4NH7O4	Aspartic acid	-185.90	-0.76	1.80	1.80	-0.39	-0.38	33
C5NH9O4	Glutamic acid	-189.70	-2.44	1.08	1.08	-2.90	-2.51	33
C6NH5O4	4-Nitrocatechol	-69.31	5.09	-0.41	-0.41	1.61	-0.03	19
C7NH5O4	p-Nitrobenzoic acid	-68.70	1.08	-0.18	-0.18	1.83	0.09	19
N2O4	Dinitrogen tetroxide	2.17	-0.96	7.10	7.10	7.30	4.93	4
CN2H2O4	Dinitromethane	-13.30	2.72	6.55	6.55	5.96	5.08	35
C6N2H4O4	m-Dinitrobenzene	11.30	9.80	4.10	4.10	5.99	5.95	6
C6N2H4O4	o-Dinitrobenzene	20.20	0.89	-4.80	-4.80	-2.91	-2.95	36
C6N2H4O4	p-Dinitrobenzene	13.30	7.39	2.95	2.95	4.83	4.01	36
C7N2H6O4	2,4-Dinitrotoluene	7.93	2.54	1.47	1.47	-1.29	0.84	19
C7N2H6O4	Dinitrophenylmethane	8.30	10.68	9.92	9.92	12.61	11.61	19
C22N2H20O4	N,N'-Bis(m-methoxyphenyl) terephthalamide	-81.30	-0.11	-7.34	-7.34	-9.31	-5.68	19
C22N2H20O4	N,N'-Bis(o-methoxyphenyl) terephthalamide	-74.20	-7.24	-7.73	-7.73	-9.16	-8.70	19
C22N2H20O4	N,N'-Bis(p-methoxyphenyl) terephthalamide	-76.60	-4.61	-6.23	-6.23	-8.26	-6.23	19
CN3H3O4	Methyldinitramine	10.30	8.99	0.15	0.15	-3.53	1.17	19
C3H4O5	Tartronic acid	-227.50	5.90	10.57	10.57	11.88	7.42	19
C5H10O5	1,3,5,7,9-pentaoxecane	-186.38	-13.89	-26.49	-26.49	-29.73	-12.75	19
C8H18O5	3,5,7,9,11-Pentaoxa-tridecane	-216.52	-8.48	-6.17	-6.17	-22.53	-8.24	19
C10H20O5	15-Crown-5	-191.10	-9.58	-15.56	-15.56	-25.90	-17.09	19
N2O5	Dinitrogen pentoxide	2.70	-7.54	-15.39	-15.39	-15.06	-7.46	4
C7H10O6	Trimethyl methanetricarboxylate	-252.08	-6.52	10.92	10.92	0.83	2.12	19
C10H16O6	Triethyl methanetricarboxylate	-280.37	2.82	22.59	22.59	6.64	6.56	19
C11H18O6	Triethyl 1,1,1-ethanetricarboxylate	-286.19	1.78	28.51	28.51	9.14	5.81	19
CN3HO6	Trinitromethane	-3.20	0.75	10.83	10.83	12.52	11.02	37
C2N3H3O6	1,1,1-Trinitroethane	-12.40	4.77	16.93	16.93	14.24	11.59	35
C7N3H5O6	2,4,6-Trinitrotoluene	12.90	3.14	-1.94	-1.94	-3.84	-2.13	6
C9NH9O7	2-(Diacetoxymethyl)-5-nitrofuran	-184.40	-1.63	8.99	8.99	2.82	0.77	19
C7N3H5O7	2,4,6-Trinitroanisole	-5.80	-6.95	-11.85	-11.85	-12.47	-10.06	6
C8N3H7O7	2,4,6-Trinitrophenetole	-20.10	-1.91	-4.66	-4.66	-6.88	-4.62	6
C18H22O8	Tetraethylpyromellitate	-353.00	7.79	36.66	36.66	19.27	16.67	19
C22H30O8	Tetrapropyl 1,2,4,5-benzene tetracarboxylate	-370.00	0.65	40.54	40.54	19.76	12.02	19
CN4O8	Tetranitromethane	18.50	-8.63	12.82	12.82	15.15	9.81	35
C3N3H5O9	Glycerol trinitrate	-64.70	-3.38	-35.44	-35.44	-34.70	-17.71	6
C5N4H8O12	Pentaerythritol tetranitrate	-92.50	4.96	-39.84	-39.84	-37.90	-17.07	6
C2N6O12	Hexanitroethane	42.80	-21.24	9.62	9.62	15.20	4.45	19
C4N7H5O12	Bis(2,2,2-trinitroethyl)-amine	11.30	-1.97	14.08	14.08	18.40	12.82	19
F	Fluorine, 2S(g) 2s(1)2p(6)	481.89	2.69	5.25	5.25	5.25	3.75	19
F	Fluorine, atom	18.89	0.00	0.00	0.00	0.00	0.00	1
F	Fluoride, anion	-61.00	6.87	-0.62	-0.62	-0.62	2.35	4
HF	Hydrogen fluoride	-65.14	2.74	1.53	1.53	1.53	3.20	4
CF	Fluoromethylidyne	61.00	-11.41	-12.93	-12.93	-12.93	-16.40	4
CH2F	Fluoromethyl, cation	200.30	-7.90	1.77	1.77	1.05	1.51	38
CH3F	Fluoromethane	-56.80	-5.17	7.81	7.81	3.23	7.42	39
C2HF	Fluoroacetylene	30.00	-5.99	-8.58	-8.58	-8.55	-6.48	4
C2H3F	Fluoroethylene	-32.50	-2.81	0.62	0.62	-0.79	0.23	40
C2H4F	CH3CHF, cation	166.00	-1.63	2.93	2.93	-2.10	-0.52	41
C2H5F	Fluoroethane	-62.90	-5.39	7.59	7.59	0.96	3.64	6
C3H7F	2-Fluoropropane	-69.40	-5.83	8.10	8.10	-1.93	-0.34	6
C6H5F	Fluorobenzene	-27.76	2.14	2.57	2.57	3.44	3.16	6
C6H11F	Fluorocyclohexane	-80.45	0.28	10.43	10.43	2.85	6.09	19
C9H19F	1-Fluorononane	-101.20	-2.29	22.21	22.21	4.59	6.66	19
CNF	Cyanogen fluoride	8.60	-9.97	-8.86	-8.86	-8.86	-8.97	4
OF	Fluorine oxide	26.10	8.41	10.19	10.19	10.19	6.18	42
HOF	Hypofluorous acid	-20.90	-0.16	3.55	3.55	3.55	3.64	43
CHOF	HCOF	-90.00	-1.90	5.60	5.60	5.60	5.48	4
C2H3OF	Acetyl fluoride	-106.40	3.06	10.44	10.44	5.73	5.47	6
NOF	Nitrosyl fluoride	-15.70	6.28	12.74	12.74	12.74	7.87	4
O2F	Fluorine dioxide	3.00	6.55	-11.91	-11.91	-11.91	-4.99	4
C7H5O2F	p-Fluorobenzoic acid	-118.40	4.22	5.54	5.54	7.18	6.28	6
NO2F	Fluorine nitrite	-26.00	5.10	-2.50	-2.50	-2.49	4.62	4
NO3F	Fluorine nitrate	2.50	1.02	-7.73	-7.73	-7.65	-3.80	4
CN2HO4F	Fluorodinitromethane	-56.10	2.49	11.12	11.12	12.05	10.27	19
C7N2H5O4F	Fluorodinitrophenylmethane	-16.90	-8.63	-5.08	-5.08	-2.19	-4.96	19
F2	Fluorine	0.00	-2.69	0.34	0.34	0.34	-15.87	2
CF2	Difluoromethylene	-45.00	-18.98	-18.03	-18.03	-18.03	-24.58	44
CHF2	Difluoromethyl, cation	142.40	-2.79	4.44	4.44	4.45	6.58	38
CH2F2	Difluoromethane	-108.13	-5.12	4.57	4.57	3.39	10.05	6
C2F2	Difluoroacetylene	5.00	-12.95	-14.22	-14.22	-14.18	-10.74	4
C2H2F2	gem-Difluoroethylene	-80.50	1.63	3.76	3.76	3.87	6.92	6
C2H3F2	CH3CF2, cation	107.00	7.53	10.07	10.07	5.36	7.56	41
C2H4F2	1,1-Difluoroethane	-118.80	-2.36	6.60	6.60	1.74	5.54	6
C6H4F2	1,2-Difluorobenzene	-67.65	-1.54	-1.62	-1.62	-0.65	-0.87	19
C6H4F2	1,3-Difluorobenzene	-73.90	1.56	0.29	0.29	1.44	2.42	16
C6H4F2	1,4-Difluorobenzene	-73.30	1.32	0.86	0.86	2.00	2.40	16
NF2	NF2.	10.10	5.23	9.19	9.19	9.19	7.97	4
NF2	Difluoro nitrogen, anion	-29.50	2.80	16.33	16.33	16.33	13.00	45
C4NH9F2	t-Butyldifluoroamine	-46.00	7.88	22.58	22.58	8.31	10.10	19
C7NH7F2	N,N'-Difluorobenzylamine	1.79	5.91	7.16	7.16	7.27	8.37	19
N2F2	cis-Difluorodiazene	16.40	7.41	10.41	10.41	10.45	6.78	4
N2F2	trans-Difluorodiazene	19.40	16.48	16.28	16.28	16.34	14.18	4
OF2	Difluorine oxide	5.90	5.20	-1.65	-1.65	-1.64	-2.41	4
COF2	Carbonyl fluoride	-152.70	5.82	13.01	13.01	13.01	13.86	6
CF3	Trifluoromethyl	-112.40	-18.10	-13.46	-13.46	-13.45	-11.36	4
CHF3	Trifluoromethane, cation	151.90	-12.03	-7.03	-7.03	-7.01	-1.92	38
CHF3	Trifluoromethane	-166.30	0.05	3.62	3.62	3.63	9.16	6
C2HF3	Trifluoroethylene	-117.30	-5.78	-7.93	-7.93	-7.71	-4.65	6
C2H2F3	CF3CH2, cation	114.00	2.49	-1.09	-1.09	-1.70	-0.43	41
C2H2F3	CH2F.CF2, cation	81.00	1.25	4.62	4.62	3.43	9.09	41
C2H2F3	CF3CH2.	-123.60	-13.83	-13.14	-13.14	-14.08	-10.00	46
C2H3F3	1,1,1-Trifluoroethane	-178.90	4.17	6.84	6.84	2.30	4.15	19
C7H5F3	(Trifluoromethyl)-benzene	-138.87	-2.34	-1.91	-1.91	-0.44	1.37	19
C7H5F3	Trifluoromethylbenzene	-143.20	1.98	2.48	2.48	3.95	5.75	6
NF3	Nitrogen trifluoride	-31.60	3.05	2.37	2.37	2.37	3.43	4
C2NF3	Trifluoroacetonitrile	-118.40	-2.01	-2.74	-2.74	-2.47	0.03	4
C2NF3	Trifluoromethylisocyanide	-99.70	0.42	-7.91	-7.91	-7.59	-12.10	19
NOF3	F3NO	-39.00	9.31	-3.16	-3.16	-3.16	9.10	4
C2HO2F3	Trifluoroacetic acid	-243.00	-0.48	3.50	3.50	3.94	1.75	19
CF4	Carbon tetrafluoride	-223.30	6.51	4.21	4.21	4.21	7.36	6
C2F4	Tetrafluoroethylene	-157.90	-6.31	-11.44	-11.44	-11.23	-8.56	6
C6H2F4	1,2,4,5-Tetrafluorobenzene	-154.60	-2.28	-4.53	-4.53	-3.19	-2.23	19
C7H4F4	1-Fluoro-3-(trifluoro-methyl)benzene	-189.35	2.49	1.68	1.68	3.43	6.01	19
N2F4	Tetrafluorohydrazine	-2.00	-5.75	-5.18	-5.18	-5.03	-5.86	4
C6N2H10F4	N,N,N',N'-tetrafluoro-1,1-cyclohexanediamine	-41.60	5.68	9.04	9.04	3.13	7.09	19
C6N2H12F4	N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentane	-52.80	2.75	14.46	14.46	2.96	4.97	19
C7N2H14F4	1,1-Bis(difluoroamine)heptane	-52.80	1.46	12.43	12.43	0.83	1.66	19
COF4	Perfluoromethanol	-182.80	7.76	1.93	1.93	2.04	5.37	19
CO2F4	Bis(fluoroxy)perfluoromethane	-134.90	4.82	-5.56	-5.56	-5.27	-2.42	19
C6HF5	Pentafluorobenzene	-192.50	-3.60	-6.71	-6.71	-5.43	-4.41	6
C7H3F5	2,3,4,5,6-Pentafluorotoluene	-201.60	-3.61	-0.94	-0.94	-4.38	-4.03	19
CNF5	Pentafluoromethylamine	-169.00	10.07	6.61	6.61	6.90	9.02	19
CN3F5	Pentafluoroguanidine	22.87	-8.26	-7.78	-7.78	-6.97	-3.95	19
C6HOF5	Pentafluorophenol	-228.80	-5.74	-7.49	-7.49	-6.08	-7.01	19
C2F6	Hexafluoroethane	-321.20	10.41	6.35	6.35	6.85	9.32	4
C4F6	Perfluorobutadiene	-253.40	12.23	6.76	6.76	7.23	9.91	19
C6F6	Hexafluorobenzene	-242.50	7.88	4.23	4.23	5.43	6.26	19
CN2F6	Hexafluorodimethylamine	-108.83	5.38	0.81	0.81	1.49	3.28	19
C2OF6	Dimethyl perfluoroether	-368.95	-6.26	-5.47	-5.47	-4.93	2.79	47
C3OF6	Perfluoroacetone	-342.60	4.52	5.61	5.61	6.55	5.49	48
C7H6O4F6	Hexafluoropentanedioic acid, dimethyl ester	-460.47	-6.64	10.22	10.22	5.31	0.91	19
CN3F7	Heptafluoromethane triamine	-47.83	-5.61	-8.06	-8.06	-6.80	-5.18	19
C3F8	Perfluoropropane	-426.15	17.29	12.61	12.61	13.77	15.88	47
C4F8	Perfluorobut-2-ene	-389.90	5.26	-0.22	-0.22	1.02	5.52	19
C4F8	Perfluorocyclobutane	-369.50	-7.06	-12.21	-12.21	-10.77	-5.85	6
C7F8	Octafluorotoluene	-356.80	3.76	1.61	1.61	3.50	5.37	19
CN4F8	Octafluoromethanetetramine	0.37	-7.89	-8.01	-8.01	-6.02	-3.56	19
C3O2F8	Perfluorodimethoxymethane	-520.60	-11.20	-7.92	-7.92	-6.35	4.03	47
C4F10	n-Perfluorobutane	-515.30	8.26	3.54	3.54	5.40	6.45	19
C6F10	Decafluorocyclohexene	-461.90	0.48	-6.86	-6.86	-4.23	-1.80	19
C5NF11	Undecafluoropiperidine	-478.90	5.67	-6.15	-6.15	-3.20	-2.53	19
C2N5F11	Tetrakis(difluoroamine)-N-1,1-trifluorodimethyl	-84.40	-7.35	-11.37	-11.37	-7.95	-7.16	19
C6F12	Dodecafluorocyclohexane	-590.50	6.02	-1.24	-1.24	2.11	1.65	19
C6OF14	Bis-(n-perfluoropropyl ether)	-769.30	4.74	4.63	4.63	7.85	7.26	19
C6NF15	Perfluorotriethylamine	-750.10	4.06	2.65	2.65	6.64	2.46	19
C7F16	Perfluoroheptane	-809.13	8.27	5.03	5.03	9.44	5.39	19
C9F16	cis-Perfluorobicyclo[4,3,0]nonane	-767.73	-2.94	-10.51	-10.51	-4.35	-7.52	19
C9F16	trans-Perfluorobicyclo[4,3,0]nonane	-768.88	-2.28	-9.64	-9.64	-3.62	-6.32	19
C9F18	Perfluoro 3-ethyl 2,4 dimethyl pent-2-en	-897.06	-10.55	-8.03	-8.03	-1.42	-4.00	19
C10F18	Perfluoro cis decalin	-866.18	-1.77	-8.36	-8.36	-1.04	-7.34	19
C8OF18	Perfluoro-di(n-butyl) ether	-951.05	-10.03	-10.65	-10.65	-5.86	-8.32	19
C10F22	Perfluoro-2,7-dimethyloctane	-1108.80	0.83	2.21	2.21	9.64	0.76	19
C12NF27	Perfluorotributylamine	-1334.50	0.68	-7.99	-7.99	10.57	-2.68	19
PH	Phosphinidene	60.60	-2.92	-3.50	-3.50	-3.50	2.14	4
PH2	Phosphino	30.10	4.11	3.49	3.49	3.24	7.44	4
PH3	Phosphine cation	231.00	-7.49	-19.16	-19.16	-19.31	-2.27	49
PH3	Phosphine	1.30	2.65	3.01	3.01	2.30	-4.66	4
PH4	PH4(+)	178.00	-9.09	-11.54	-11.54	-12.24	-17.40	49
CPH	Methinophosphide	52.70	6.77	5.64	5.64	5.64	4.78	49
CPH5	Methylphosphine	-7.00	0.94	5.66	5.66	0.40	-5.56	50
C2PH5	Phosphetethene	28.40	-4.57	-3.79	-3.79	-6.92	-3.49	49
C2PH7	Dimethylphosphine	-15.00	-2.26	7.04	7.04	-2.80	-3.96	50
C2PH7	Ethylphosphine	-12.00	1.33	7.74	7.74	0.67	-4.25	50
C3PH9	Trimethylphosphine	-22.50	-7.57	6.61	6.61	-7.76	-0.84	6
C3PH10	Protonated trimethylphosphine	114.00	-5.12	3.59	3.59	-10.80	-15.19	49
C4PH11	Diethylphosphine	-25.00	0.92	12.96	12.96	-0.46	1.38	50
C18PH15	Triphenylphosphine	78.50	-7.38	-16.97	-16.97	-11.00	-5.54	6
PN	Phosphorus nitride	42.80	6.26	13.20	13.20	13.20	18.11	49
PNH	HPN	75.30	-1.84	0.87	0.87	0.87	1.33	49
PNH	PNH	56.60	-3.50	-2.56	-2.56	-2.56	-0.84	49
PNH2	PNH2 (singlet)	48.10	7.72	7.01	7.01	4.52	7.88	49
PNH2	trans-HPNH	33.70	3.95	6.68	6.68	6.71	7.10	49
C5PNH14	(CH3)2P=NEt	-24.60	0.38	15.07	15.07	-4.67	3.72	49
C5PNH14	Trimethylphosphine-N-ethylimine	-21.10	-4.65	8.06	8.06	-11.62	-1.64	6
C6PN3H18	Hexamethylphosphorous triamide	-32.00	12.10	27.82	27.82	0.72	23.76	49
C12PN3H30	Tris(diethylamino)phosphine	-54.70	-3.60	25.39	25.39	-12.93	7.27	6
PO	Phosphorus oxide	-5.60	-1.12	-0.82	-0.82	-0.82	8.85	49
PHO	HPO	-20.90	1.44	8.00	8.00	8.01	9.88	49
C3PH9O	Trimethylphosphine oxide	-102.20	8.94	20.41	20.41	6.53	15.03	6
C18PH15O	Triphenyl phosphine oxide	13.10	-1.85	-11.51	-11.51	-4.89	1.20	33
PO2	Phosphorus dioxide	-71.00	0.62	8.19	8.19	8.20	-8.00	49
CPH5O3	Methylphosphonic acid	-204.40	1.52	13.73	13.73	9.64	0.38	33
C2PH7O3	Ethylphosphonic acid	-210.10	4.20	17.01	17.01	11.27	5.30	33
C3PH9O3	Trimethyl phosphite	-168.30	12.25	24.07	24.07	11.06	10.90	6
C6PH15O3	Triethyl phosphite	-195.90	6.74	21.42	21.42	9.96	-9.18	6
C8PH19O3	Di-isopropyl ethylphosphonate	-236.40	9.92	27.48	27.48	4.59	13.12	33
C9PH21O3	Tri-isopropyl phosphite	-223.30	10.18	28.73	28.73	2.43	-8.85	6
CPH4O4	Methyl phosphate anion	-288.70	4.50	7.88	7.88	3.97	5.72	33
CPH5O4	Methyl phosphate	-247.30	-2.49	9.73	9.73	6.09	-1.85	33
C2PH4O4	Ethylene phosphate anion	-274.20	2.57	-2.58	-2.58	-5.01	-0.15	33
C2PH5O4	(C2H4)PO4H	-227.40	-6.84	-4.98	-4.98	-7.11	-10.56	33
C2PH5O4	Ethylene phosphate	-233.20	-2.61	-1.05	-1.05	-3.20	-4.86	33
C2PH6O4	Dimethyl phosphate anion	-285.50	7.78	12.58	12.58	4.38	11.35	33
C2PH7O4	Dimethyl hydrogen phosphate	-247.00	2.47	15.73	15.73	8.01	7.49	33
C3PH8O4	Methyl ethyl phosphate anion	-292.30	7.71	12.20	12.20	2.35	9.82	33
C3PH9O4	Trimethyl phosphate	-242.60	2.39	16.28	16.28	4.42	11.07	33
C6PH15O4	Triethyl phosphate	-273.40	12.22	23.99	23.99	6.86	16.04	33
C12PH27O4	Tri-n-butyl phosphate	-302.70	11.82	33.88	33.88	7.56	15.04	33
C18PH15O4	Triphenyl phosphate	-144.40	-9.46	-13.30	-13.30	-5.37	-19.63	33
C3PN3O4	PO(OCN)3	-161.80	-11.60	-15.24	-15.24	-13.77	-24.43	51
C2PH7O5	(C2H4)(PO4H2)-OH	-286.30	1.17	-14.48	-14.48	-15.87	-1.55	33
C3PH8O5	(C2H4)(PO4H)-OMe, anion	-328.60	19.84	2.32	2.32	-3.57	23.65	33
PF	Phosphorus monofluoride (triplet)	-12.50	-7.63	-10.40	-10.40	-10.40	-6.70	49
POF	FPO	-111.70	-0.13	4.03	4.03	4.03	-0.46	49
PF2	Phosphorus difluoride	-114.40	-5.15	-9.55	-9.55	-9.55	-9.30	49
POF2	OPF2	-171.10	-6.81	-2.35	-2.35	-2.32	-12.01	49
CPH3OF2	Methylphosphonodifluoride	-233.23	8.62	12.43	12.43	7.77	6.03	52
PF3	Phosphorus trifluoride	-229.00	6.87	0.90	0.90	0.90	-9.29	4
POF3	Phosphorus oxyfluoride	-289.50	0.34	2.60	2.60	2.64	-3.77	34
PF4	Phosphorus tetrafluoride	-287.90	10.93	16.95	16.95	17.06	2.36	49
PF4	Phosphorus tetrafluoride, anion	-325.00	-14.41	-9.45	-9.45	-9.28	-35.29	49
PF5	Phosphorus pentafluoride	-381.10	9.90	1.34	1.34	1.49	10.35	4
PF6	Phosphorus hexafluoride, anion	-522.00	-4.02	-4.08	-4.08	-3.84	18.03	53
P2H4	P2H4	5.00	1.82	-11.13	-11.13	-11.49	-9.13	34
P2H4O7	Pyrophosphoric acid	-440.60	-22.07	-2.13	-2.13	2.99	-21.24	33
CP3H6O10	Methyl triphosphate anion	-724.70	-2.14	9.30	9.30	15.81	10.05	33
CP3H7O10	Methyl triphosphate	-637.30	-27.20	1.47	1.47	6.01	-21.91	33
P4O6	Phosphorus trioxide	-375.50	-3.23	-3.59	-3.59	-3.04	-44.38	54
P4O10	Phosphorus pentoxide	-694.10	12.50	40.14	40.14	41.88	43.75	19
HS	Hydrogen sulfide (HS)	33.30	-0.97	-0.94	-0.94	-0.94	-0.97	4
HS	Hydrogen sulfide, anion	-17.10	-10.59	-10.77	-10.77	-10.77	-12.98	4
H2S	Hydrogen sulfide (H2S)	-4.90	-0.32	3.90	3.90	3.21	1.39	4
CS	Carbon sulfide	67.00	11.53	22.96	22.96	22.96	15.54	4
CH2S	Thioformaldehyde	24.30	8.06	14.80	14.80	13.29	9.61	55
CH3S	Methanethio radical	34.20	-6.40	-2.38	-2.38	-7.43	-8.11	49
CH4S	Thiomethanol	-5.40	0.12	7.06	7.06	2.04	0.21	6
C2H3S	C2H3S	53.00	-10.31	-7.14	-7.14	-8.52	-8.70	49
C2H4S	Thiirane	19.70	7.69	8.44	8.44	5.36	3.93	6
C2H6S	Dimethyl thioether	-8.90	2.37	13.44	13.44	3.67	1.54	6
C2H6S	Thioethanol	-11.00	0.15	7.58	7.58	0.78	0.26	6
C3H6S	Thietane	4.40	2.80	5.28	5.28	0.35	1.41	19
C3H8S	1-Propanthiol	-16.20	0.32	9.30	9.30	0.93	0.42	6
C3H8S	Isopropanthiol	-18.10	-0.24	8.84	8.84	-1.26	0.03	4
C3H8S	Methylethylthioether	-14.20	2.15	13.88	13.88	2.34	1.35	56
C4H4S	Thiophene	27.60	3.21	2.49	2.49	2.99	2.04	6
C4H6S	2,3-Dihydrothiophene	21.80	-8.31	-7.42	-7.42	-10.26	-9.33	57
C4H6S	2,5-Dihydrothiophene	20.90	-6.31	-7.09	-7.09	-9.65	-7.62	57
C4H8S	cis Dimethylthiirane	2.70	5.95	13.62	13.62	3.86	4.91	56
C4H8S	Tetrahydrothiophene	-8.10	-2.23	2.19	2.19	-4.16	-2.16	6
C4H8S	trans dimethylthiirane	0.90	7.52	14.44	14.44	4.69	5.69	56
C4H10S	Butanethiol	-21.10	0.26	10.78	10.78	0.87	0.29	4
C4H10S	Diethyl thioether	-19.89	-1.05	14.02	14.02	0.64	0.11	6
C4H10S	Methylpropylthioether	-19.50	2.41	15.69	15.69	2.61	1.65	56
C5H10S	Cyclopentanthiol	-11.40	-7.55	-1.34	-1.34	-7.48	-4.93	58
C5H10S	Thiacyclohexane	-15.12	-1.32	5.10	5.10	-2.71	-0.79	6
C6H6S	Thiophenol	26.90	-5.00	-3.79	-3.79	-2.84	-3.80	6
C6H12S	Cyclohexanethiol	-22.96	-1.64	4.05	4.05	-3.40	-0.68	13
C6H14S	2,3-Dimethyl-2-butanethiol	-35.34	0.91	18.41	18.41	-1.45	2.09	19
C6H14S	2-Methyl-2-pentanethiol	-35.37	0.20	15.54	15.54	-2.45	0.72	19
C6H14S	Butyl ethyl sulfide	-30.30	2.65	18.14	18.14	1.78	1.92	19
C6H14S	Methyl pentyl sulfide	-29.10	2.01	18.42	18.42	2.24	1.16	19
C7H8S	Methyl phenyl sulfide	23.25	-1.99	3.36	3.36	-0.39	-2.11	19
C7H8S	Toluenethiol	23.60	-4.41	-2.46	-2.46	-2.71	-3.33	6
C7H14S	3(tert-Butyl)-1-propene	-11.10	0.18	13.50	13.50	-3.72	-0.13	19
C7H16S	1-Heptanethiol	-35.73	-0.23	15.08	15.08	0.51	-0.30	19
C8H10S	Benzyl methyl sulfide	19.00	-1.08	5.00	5.00	0.06	-0.98	19
C8H10S	Ethyl phenyl sulfide	18.40	-2.61	3.21	3.21	-2.28	-2.68	19
C8H18S	Di-tert-butyl sulfide	-45.05	-1.90	21.26	21.26	-8.11	-1.15	19
C8H18S	Diisobutyl sulfide	-42.90	3.71	25.21	25.21	2.77	3.81	19
C12H10S	Diphenyl sulfide	55.30	-5.77	-7.41	-7.41	-4.39	-5.81	49
CNHS	Hydrogen isothiocyanate	30.00	4.97	6.09	6.09	6.17	1.99	4
C2NH3S	Methyl isothiocyanate	27.10	6.43	11.94	11.94	7.64	3.98	30
C2NH3S	Methyl thiocyanate	38.33	-4.66	1.15	1.15	-3.63	-9.45	30
C2NH5S	Ethanethioamide	2.30	-1.03	6.99	6.99	0.14	3.84	19
C4NH5S	4-Methylthiazole	26.71	1.11	7.17	7.17	2.89	2.76	19
C7NH5S	Benzothiazole	48.80	-0.97	1.71	1.71	3.15	2.76	19
C7NH8S	Benzenecarbothioamide	35.33	-2.60	-2.09	-2.09	-2.67	-0.91	19
C9NH11S	N,N-(Dimethyl)thiobenzamide	32.53	2.60	10.35	10.35	3.75	6.42	19
C12NH9S	Phenothiazine	66.49	-8.65	-18.41	-18.41	-15.51	-13.39	19
CN2H4S	Thiourea	5.50	-2.46	4.00	4.00	0.01	3.00	59
C5N2H12S	Tetramethylthiourea	5.47	6.73	22.67	22.67	5.17	9.08	19
C10N5H19S	4,6-Bis(isopropylamino)-2-methylmercapto)-s-tri	1.60	-0.96	32.11	32.11	10.55	3.63	19
SO	Sulfur monoxide (triplet)	1.20	2.85	-6.34	-6.34	-6.34	-0.87	4
HSO	HOS	5.00	-7.89	-16.48	-16.48	-16.48	-11.72	49
CSO	Carbon oxysulfide	-33.85	1.54	8.18	8.18	8.18	9.23	6
C2H2SO	Ethyne sulfenic acid	24.40	6.26	-0.26	-0.26	-0.02	-0.57	19
C2H4SO	Thiolacetic acid	-43.50	-6.74	-0.05	-0.05	-4.72	-2.64	28
C2H6SO	Dimethyl sulfoxide	-36.09	5.91	13.21	13.21	3.34	-1.49	6
C4H8SO	S-Ethylthioacetate	-54.50	-3.33	8.37	8.37	-2.84	0.13	49
C4H10SO	Diethyl sulfoxide	-49.10	8.63	19.15	19.15	6.11	1.95	6
C6H6SO	Benzenesulfenic acid	-8.10	3.40	-3.21	-3.21	-1.93	-0.68	19
C6H14SO	Dipropyl sulfoxide	-60.90	13.00	25.03	25.03	8.64	5.00	19
C12H8SO	Phenoxathiin	30.07	-9.12	-14.20	-14.20	-11.27	-11.94	19
C12H10SO	Diphenyl sulfoxide	25.60	4.43	1.07	1.07	4.48	-2.05	19
C13H8SO	Thioxanthone	22.50	-4.30	-6.74	-6.74	-3.48	-4.06	19
C8N2H20SO	Bis-diethylamine sulfoxide	-66.20	9.38	35.50	35.50	11.40	6.01	60
SO2	Sulfur dioxide	-71.00	1.32	8.10	8.10	8.10	5.80	4
H2SO2	S(OH)2	-67.00	10.82	4.95	4.95	5.05	6.78	49
C2H6SO2	Dimethyl sulfone	-89.10	-4.21	4.91	4.91	-5.06	-2.65	19
C3H8SO2	Methylethyl sulfone	-97.60	0.61	11.56	11.56	0.41	2.36	6
C4H6SO2	2,5-Dihydrothiophene sulfone	-61.10	-5.64	-9.07	-9.07	-11.22	-7.13	19
C4H6SO2	Divinyl sulfone	-36.00	-8.25	-4.57	-4.57	-6.21	-7.18	6
C4H10SO2	Diethyl sulfone	-102.50	1.78	14.64	14.64	2.33	3.78	6
C4H10SO2	Methyl-i-propyl sulfone	-103.60	1.35	15.33	15.33	1.24	3.04	19
C5H12SO2	Methyl n-butyl sulfone	-109.87	2.84	16.78	16.78	2.59	4.48	19
C5H12SO2	Methyl-t-butyl sulfone	-113.10	4.99	22.91	22.91	4.21	6.41	19
C6H14SO2	Di-n-propyl sulfone	-111.92	1.13	16.79	16.79	1.47	3.33	19
C6H14SO2	Ethyl-t-butyl sulfone	-117.44	5.54	25.24	25.24	5.36	7.02	19
C7H16SO2	Diethoxy ethylthiomethane	-104.40	-4.35	11.28	11.28	-5.72	1.90	19
C8H10SO2	Benzyl methyl sulfone	-65.00	-1.28	3.75	3.75	-0.58	1.32	19
C8H10SO2	p-Tolyl methyl sulfone	-65.27	-3.87	1.94	1.94	-6.01	-4.30	19
C8H18SO2	Di-i-butyl sulfone	-128.00	8.83	31.30	31.30	9.33	10.54	19
C8H18SO2	Di-n-butyl sulfone	-122.20	1.39	20.19	20.19	1.82	3.13	19
C8H18SO2	Di-tert-butyl sulfone	-130.60	9.94	37.24	37.24	8.58	10.66	19
C8H18SO2	Diisobutyl sulfone	-128.02	5.57	25.26	25.26	3.91	8.08	19
C10H12SO2	(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene	-49.90	-5.52	-0.36	-0.36	-7.48	-6.51	19
C10H12SO2	1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene	-47.00	-7.31	0.79	0.79	-7.24	-8.22	19
C11H14SO2	2-Butenyl p-tolyl sulfone	-57.50	-2.69	4.25	4.25	-4.21	-3.26	19
C11H14SO2	2-Methyl-2-propenyl p-tolyl sulfone	-57.70	-2.98	3.85	3.85	-5.72	-3.42	19
C11H14SO2	3-Butenyl p-tolyl sulfone	-54.00	-0.82	3.57	3.57	-2.84	-1.52	19
C12H10SO2	Diphenyl sulfone	-28.38	0.84	-1.04	-1.04	2.97	2.00	19
C3NH7SO2	Cysteine	-86.10	-1.95	-1.87	-1.87	-4.98	-3.07	33
C5NH11SO2	Methionine	-98.83	2.46	8.97	8.97	-0.19	0.86	19
SO3	Sulfur trioxide	-94.60	-4.33	0.97	0.97	0.98	-6.85	4
HSO3	HOSO2(-)	-166.00	12.86	7.89	7.89	8.03	6.51	19
H2SO3	H2SO3	-127.00	-1.53	0.01	0.01	0.30	-6.00	49
C2H6SO3	Dimethyl sulfite	-115.50	-6.07	-0.86	-0.86	-8.87	-4.22	19
C3H8SO3	(CH3O)(C2H5O)SO	-125.20	-3.38	2.41	2.41	-7.39	-2.97	49
C4H10SO3	Diethyl sulfite	-131.90	-3.16	3.47	3.47	-7.98	-4.44	19
C6H14SO3	Dipropyl sulfite	-140.50	-4.67	5.27	5.27	-9.22	-6.63	19
C8H18SO3	Di-n-butyl sulfite	-149.40	-4.19	10.20	10.20	-8.21	-6.01	19
H2SO4	Sulfuric acid	-175.70	3.12	7.31	7.31	7.68	-2.17	4
C2H6SO4	Dimethyl sulfate	-164.20	0.87	6.67	6.67	-1.09	0.95	19
C3H9SO4	(CH3O)3SO	-164.10	5.38	13.99	13.99	1.86	14.79	49
C4H10SO4	Diethyl sulfate	-180.70	4.98	10.61	10.61	-0.67	1.22	19
C6H14SO4	Dipropyl sulfate	-189.30	2.95	12.24	12.24	-1.61	0.06	19
C8H18SO4	Di-n-butyl sulfate	-198.10	-0.64	15.32	15.32	-2.41	-2.72	19
SF	Sulfur fluoride	-4.10	1.17	-2.57	-2.57	-2.57	1.67	4
SO2F	SO2F	-87.20	-23.09	-17.42	-17.42	-17.40	-20.15	49
HSO3F	Fluorosulfonic acid (HOSO2F)	-180.00	1.63	5.85	5.85	6.03	-1.18	49
SF2	Sulfur difluoride	-70.90	0.55	-3.15	-3.15	-3.15	2.02	4
SOF2	Thionyl fluoride	-130.00	1.45	2.94	2.94	2.95	2.25	4
SO2F2	Sulfuryl fluoride	-181.30	1.15	3.77	3.77	3.79	-0.44	4
SF3	Sulfur trifluoride	-120.20	0.16	-10.26	-10.26	-10.19	4.88	49
C4H5SOF3	S-Ethyl trifluorothioacetic acid	-194.90	-6.58	0.90	0.90	-5.12	-0.94	19
SF4	Sulfur tetrafluoride	-182.40	1.64	-7.46	-7.46	-7.37	2.77	4
SOF4	Sulfur oxide tetrafluoride	-207.00	-18.25	-25.70	-25.70	-25.57	-20.83	59
SF5	Sulfur pentafluoride	-217.10	6.22	-6.41	-6.41	-6.21	8.99	4
SF5	Sulfur pentafluoride, anion	-291.00	-7.35	-9.00	-9.00	-8.86	7.08	53
HSOF5	SF5OH	-289.90	-0.83	-13.83	-13.83	-13.36	-3.85	49
SF6	Sulfur hexafluoride	-291.40	5.03	-10.86	-10.86	-10.63	0.02	4
HS2	HS2	22.10	-3.31	-8.53	-8.53	-8.52	-1.59	49
H2S2	Hydrogen disulfide	3.71	-2.79	-2.05	-2.05	-2.01	-1.52	30
CS2	Carbon disulfide	28.00	6.81	20.09	20.09	20.09	11.55	4
CH4S2	CH3SSH	-0.90	-1.73	3.63	3.63	-1.16	-1.42	55
C2H6S2	(CH3)2S=S	4.00	0.23	8.44	8.44	-1.30	-1.18	49
C2H6S2	1,2-Ethanedithiol	-2.30	0.58	1.40	1.40	-1.49	-0.28	49
C2H6S2	2,3-Dithiabutane	-5.60	-0.61	9.59	9.59	0.10	-0.99	6
C2H6S2	CH3SCH2SH	0.10	0.78	8.70	8.70	2.58	-0.83	55
C2H6S2	Ethanedithiol-1,2	-2.20	0.48	1.31	1.31	-1.59	-0.38	4
C3H8S2	Propane-1,3-dithiol	-7.00	0.31	2.73	2.73	-1.61	-0.54	58
C4H10S2	(C2H5S)2	-17.80	0.88	11.54	11.54	-1.42	0.04	61
C4H10S2	1,4-Butanedithiol	-12.00	-0.24	3.77	3.77	-2.12	-1.00	49
C6H14S2	3,6-Dithiaoctane	-19.83	4.19	14.67	14.67	-1.10	1.75	19
C6H14S2	Dipropyl disulfide	-28.04	1.16	14.96	14.96	-1.04	0.33	19
C6H14S2	Ethyl tert-butyl disulfide	-32.80	0.40	15.90	15.90	-4.68	-0.08	19
C7H16S2	Isopropyl tert-butyl disulfide	-39.90	0.12	17.41	17.41	-6.22	-0.26	19
C8H18S2	Di-tert-butyl disulfide	-47.80	0.60	20.91	20.91	-7.22	0.32	19
C8H18S2	Dibutyldisulfide	-37.85	1.02	17.85	17.85	-1.23	0.03	19
C12H10S2	Diphenyl disulfide	58.20	-10.05	-11.96	-11.96	-7.85	-8.42	49
C7NH15S2	Diisopropyldithiocarbamic acid	-4.28	3.40	19.49	19.49	-0.95	5.08	19
C7NH15S2	Dipropyldithiocarbamic acid	-3.63	-3.06	9.91	9.91	-4.96	-2.45	19
C2N2S2	S2(CN)2	82.30	-7.21	-4.02	-4.02	-3.59	-11.07	6
C2N2S2	Thiocyanogen	82.30	-1.04	5.39	5.39	5.82	-4.91	19
C8N2H20S2	Bis-diethylamino disulfide	-16.80	-6.66	15.34	15.34	-8.87	-5.44	60
C3H4S2O	1,3-Dithiolan-2-one	-30.10	-6.17	-1.52	-1.52	-4.33	0.23	49
C6N2H12S2O3	CYS-CYS	-122.30	-6.39	-10.92	-10.92	-13.60	-10.10	33
C12H10S2O4	Diphenyl disulfone	-115.04	16.87	38.11	38.11	43.54	35.62	19
S2F2	FSSF	-68.40	-8.34	-10.74	-10.74	-10.69	-2.21	59
S2F2	SSF2	-95.94	18.74	20.38	20.38	20.39	27.06	4
HS3	HS3	25.30	-2.62	-11.87	-11.87	-11.82	-1.32	49
HS3	Hydrogen trisulfide	7.30	13.17	6.53	6.53	6.64	15.25	49
C2H6S3	2,3,4-Trithiapentane	-3.00	-3.11	6.97	6.97	-2.26	-3.50	49
C3H2S3	1,3-Dithiol-2-thione	60.50	-6.70	-2.59	-2.59	-2.09	-10.18	49
C3H4S3	1,3-Dithiolan-2-thione	22.70	12.26	17.91	17.91	15.20	9.24	4
C7H4S3	1,3-Benzodithiole-2-thione	57.84	2.54	7.60	7.60	9.30	1.24	19
C7H4S3	3H-1,2-Benzodithiole-3-thione	60.00	-5.03	-2.74	-2.74	-0.91	0.90	19
C7H8S3	4,5-Tetramethylene-1,3-dithiol-2-thione	29.54	4.14	10.63	10.63	5.81	0.45	19
H2S4	Hydrogen tetrasulfide	10.57	13.82	7.75	7.75	8.01	4.49	30
H2S5	Hydrogen pentasulfide	13.84	-10.58	-8.93	-8.93	-8.31	-8.57	30
HCl	Hydrogen chloride	-22.10	4.97	-9.90	-9.90	-9.90	1.61	4
CCl	Chloromethylidyne	111.30	-6.94	-9.92	-9.92	-9.92	-10.98	49
CHCl	Chloromethylene	80.00	-7.43	-4.06	-4.06	-4.06	-5.54	4
CH3Cl	Methyl chloride	-20.00	-0.36	9.72	9.72	4.94	3.46	4
CH4Cl	CH3ClH(+)	189.00	-1.33	-7.33	-7.33	-11.96	2.63	49
C2HCl	Chloroacetylene	51.10	4.55	2.26	2.26	2.32	5.85	4
C2H3Cl	Chloroethylene	8.60	-3.58	-1.37	-1.37	-2.76	-3.33	4
C2H5Cl	Chloroethane	-26.80	-0.40	9.62	9.62	2.93	1.27	34
C3H5Cl	2-Chloropropene	-5.00	-0.41	3.85	3.85	-2.34	-2.57	49
C3H7Cl	1-Chloropropane	-31.60	-0.80	10.97	10.97	2.64	0.94	49
C3H7Cl	2-Chloropropane	-34.60	-0.18	10.55	10.55	0.54	-0.64	49
C4H9Cl	1-Chloro-2-methylpropane	-38.10	-0.33	14.49	14.49	3.06	1.09	49
C4H9Cl	2-Chloro-2-methylpropane	-43.00	0.16	12.62	12.62	-2.03	-2.26	19
C5H11Cl	1-Chloropentane	-41.80	-0.58	14.37	14.37	2.93	1.11	49
C6H5Cl	Chlorobenzene	13.01	-0.08	-0.30	-0.30	0.66	0.06	19
C7H7Cl	Benzyl chloride	4.50	-0.19	5.21	5.21	4.96	2.13	49
C8H9Cl	1-Chloro-4-ethylbenzene	-0.90	0.59	6.93	6.93	1.45	0.58	49
C10H7Cl	1-Chloronaphthalene	27.50	2.14	0.79	0.79	2.88	2.38	19
C10H7Cl	2-Chloronaphthalene	32.80	-3.49	-5.13	-5.13	-3.06	-2.67	19
CNCl	Cyanogen chloride	31.60	-1.10	0.45	1.41	0.45	1.35	4
C7NH8Cl	3-Chloro-4-methylaniline	4.00	-0.91	3.50	3.50	-2.45	-2.88	19
ClO	Chlorine oxide	24.19	2.92	4.15	131.04	4.15	0.49	19
HClO	Hypochlorous acid	-17.80	0.70	-0.01	100.95	-0.01	-5.28	4
CClO	Carbonyl chloride (COCl)	-15.00	-12.74	-6.99	-4.38	-6.99	-1.80	49
C2H3ClO	Acetyl chloride	-58.00	-0.75	4.57	9.47	-0.15	-0.45	49
C6H5ClO	3-Chlorophenol	-36.60	7.26	3.59	3.59	4.84	4.67	49
C6H5ClO	4-Chlorophenol	-34.80	5.51	2.79	2.79	4.04	3.42	49
C7H5ClO	2-Chlorobenzaldehyde	-15.10	-1.56	1.03	1.03	2.47	-0.42	49
C7H5ClO	Benzoyl chloride	-26.10	-0.02	3.29	8.39	4.62	3.24	6
NClO	Nitrosyl chloride	12.36	4.09	8.39	54.34	8.39	5.30	4
ClO2	Chlorine dioxide	25.00	12.38	14.27	311.47	14.27	16.69	4
C2H3ClO2	Chloroacetic acid	-104.00	1.04	4.12	4.54	2.98	1.58	49
C7H5ClO2	2-Chlorobenzoic acid	-77.70	5.46	3.73	4.75	5.38	4.47	49
C7H5ClO2	3-Chlorobenzoic acid	-81.70	6.83	6.47	6.47	8.22	7.29	49
C7H5ClO2	4-Chlorobenzoic acid	-81.50	6.05	5.28	5.28	7.03	6.36	49
NClO2	Nitryl chloride	2.90	2.86	-0.27	30.35	-0.27	3.79	4
ClO3	O3Cl	43.10	-2.59	-3.78	196.22	-3.77	15.74	49
ClO4	O4Cl(-)	-81.00	8.60	8.16	619.46	8.17	-1.73	49
HClO4	HOClO3	1.20	7.06	14.91	337.70	15.14	6.80	49
ClF	Chlorine fluoride	-12.10	-1.32	-4.64	-4.64	-4.64	-8.03	4
HClF	Hydrogen chloride fluoride, anion	-142.00	5.11	0.79	0.79	0.79	7.79	53
CH2ClF	Fluorochloromethane	-62.60	-4.35	3.05	3.05	1.79	4.60	4
ClOF	OFCl	12.90	-5.19	3.66	134.86	3.67	-4.35	49
CClOF	Carbonyl fluoride chloride	-102.00	3.67	6.81	10.98	6.82	8.51	4
ClO2F	FClO2(-)	-60.90	-10.48	-18.02	114.23	-17.87	-9.46	49
ClO3F	Perchloryl fluoride	-5.12	19.39	30.38	488.84	30.39	28.67	4
ClF2	ClF2	-25.00	3.96	15.99	15.99	16.07	13.93	49
CHClF2	Difluorochloromethane	-115.60	-1.18	0.74	0.74	0.75	4.36	6
NClF2	NClF2	4.40	-2.26	-4.98	69.98	-4.98	-2.69	49
ClF3	Chlorine trifluoride	-38.00	5.20	7.03	7.03	7.09	6.85	4
CClF3	Trifluorochloromethane	-169.20	2.42	-2.46	-2.46	-2.45	0.56	4
C2ClF3	Chlorotrifluoroethene	-132.70	8.08	2.10	2.10	2.29	4.97	49
ClF5	Chlorine pentafluoride	-54.00	-3.05	-13.24	-13.24	-13.09	-5.39	4
C2ClF5	Chloropentafluoroethane	-266.30	2.48	-4.18	-4.18	-3.74	-1.90	19
C6ClF5	Chloropentafluorobenzene	-193.50	-5.66	-11.38	-11.38	-10.04	-8.29	19
C9H4ClOF15	1,1,2-Trifluoro-2-chloroethyl dodecafluorohepty	-810.68	-4.30	-0.09	-0.09	4.22	4.49	19
PClO	Phosphorus monoxide monochloride	-64.70	0.62	6.12	7.04	6.13	8.07	49
CH3SCl	CH3SCl	-10.10	0.91	8.66	8.66	3.84	2.64	33
C6H5SCl	C6H5SCl	25.30	-6.67	-4.25	-4.25	-2.81	-3.91	49
SClO	SOCl	-17.40	-7.76	-11.27	-10.80	-11.26	-7.67	49
HSClO3	HOSO2Cl	-133.00	-0.52	5.98	9.24	6.21	1.35	49
SClF5	SF5Cl	-248.30	4.44	-7.29	-7.29	-7.03	5.36	49
HCl2	Hydrogen dichloride, anion	-100.20	2.11	-20.52	-20.52	-20.52	-5.15	19
CCl2	Dichloromethylene	57.00	-11.45	-12.77	-12.77	-12.77	-13.81	4
CHCl2	CHCl2(+)	212.00	6.40	-1.05	-1.05	-1.04	9.98	49
CH2Cl2	Dichloromethane	-22.96	0.18	6.48	6.48	5.09	4.75	6
C2Cl2	Dichloroacetylene	51.00	1.85	-0.20	-0.20	-0.06	6.61	19
C2H2Cl2	1,1-Dichloroethylene	0.60	-0.31	-0.70	-0.70	-1.92	-0.44	49
C2H2Cl2	cis-Dichloroethylene	1.00	-1.56	-0.22	-0.22	-0.09	-0.75	4
C2H2Cl2	trans-1,2-Dichloroethylene	1.10	-1.98	-2.78	-2.78	-2.50	-1.28	49
C2H4Cl2	1,1-Dichloroethane	-30.50	-1.34	4.38	4.38	-0.48	-1.06	49
C2H4Cl2	trans-1,2-Dichloroethane	-30.30	-2.52	3.51	3.51	0.68	0.38	49
C3H6Cl2	1,2-Dichloropropane	-38.90	-1.80	5.48	5.48	-0.59	-1.51	49
C6H4Cl2	1,2-Dichlorobenzene	7.89	-1.61	-1.52	-1.52	-0.31	-2.03	19
C6H4Cl2	1,3-Dichlorobenzene	6.72	-1.35	-3.93	-3.93	-2.58	-2.31	19
C6H4Cl2	1,4-Dichlorobenzene	5.88	-0.69	-3.07	-3.07	-1.72	-1.54	19
Cl2O	Chlorine monoxide	21.00	-1.19	-12.47	196.81	-12.47	-16.11	19
CCl2O	Carbonyl chloride	-52.60	0.69	2.14	12.23	2.14	4.74	4
Cl2O2	Cl2O2	29.70	-7.03	-13.76	82.71	-13.69	-15.04	49
C2Cl2O2	Oxalyl chloride	-80.25	3.07	3.71	15.54	3.96	4.26	19
C3NH5Cl2O2	1,1-Dichloro-1-nitro-propane	-40.20	9.05	11.26	16.05	5.77	4.70	19
Cl2O7	Chlorine heptoxide	65.00	-5.76	11.54	549.45	12.48	-4.42	34
C2N4Cl2O8	1,1',2,2'-Tetranitro-1,2-dichloroethane	8.60	-5.56	-5.62	8.00	-1.99	-8.38	19
C3N4H2Cl2O8	1,3-Dichloro-1,1,3,3-tetranitropropane	-17.60	9.64	6.13	17.94	9.06	3.46	19
CHCl2F	Fluorodichloromethane	-67.70	-1.17	0.58	0.58	0.59	2.41	62
CCl2F2	Difluorodichloromethane	-117.50	0.21	-4.37	-4.37	-4.36	-2.64	4
C2Cl2F4	1,2-Dichloro 1,1,2,2-tetrafluoroethane	-223.90	7.81	-0.42	-0.42	0.13	1.70	19
C2PH5Cl2	PCl2(C2H5)	-66.00	-6.00	4.04	4.04	-2.41	11.77	49
PCl2O	OPCl2	-70.90	-11.78	-4.87	-4.04	-4.84	-4.68	49
CPH3Cl2O	Methylphosphonodichloride	-124.10	1.26	10.04	11.12	5.59	3.26	52
C2PH5Cl2O	Ethylphosphonic dichloride	-136.40	9.36	19.56	20.68	13.37	11.77	6
SCl2O	Thionyl chloride	-50.80	1.83	4.16	5.49	4.19	4.93	30
SCl2O2	Sulfuryl chloride	-86.20	-7.46	4.70	9.09	4.74	2.89	4
CHCl3	Chloroform	-24.66	1.01	3.68	3.68	3.69	4.74	62
C2HCl3	Trichloroethylene	-2.00	-2.23	-3.39	-3.39	-3.11	-1.61	4
C2H3Cl3	1,1,1-Trichloroethane	-35.50	1.25	3.25	3.25	-1.35	-0.81	6
C2H3Cl3	1,2,2-Trichloroethane	-35.42	0.09	3.71	3.71	2.59	1.71	19
C6H3Cl3	1,2,3-Trichlorobenzene	1.97	-1.58	-1.62	-1.62	-0.14	-2.79	19
C6H3Cl3	1,2,4-Trichlorobenzene	1.16	-1.57	-4.08	-4.08	-2.47	-3.21	19
C6H3Cl3	1,3,5-Trichlorobenzene	-0.61	-0.35	-5.74	-5.74	-3.99	-2.68	19
C2HCl3O	Trichloroacetaldehyde	-47.00	-0.37	0.15	0.55	0.53	-1.01	49
CCl3F	Fluorotrichloromethane	-69.00	-0.20	-2.78	-2.78	-2.77	-1.89	4
C2Cl3F3	1,1',2-Trichloro-1,2,2'-trifluoroethane	-173.70	4.91	-1.14	-1.14	-0.53	-1.21	19
PCl3O	Phosphorus oxychloride	-132.80	1.57	10.92	12.48	10.97	3.04	34
SCl3O	SOCl3	-47.50	-5.45	-2.35	-0.64	-2.27	2.23	49
CCl4	Carbon tetrachloride	-22.90	-0.77	-0.47	-0.47	-0.46	1.43	4
C2Cl4	Tetrachloroethylene	-2.70	-4.59	-5.75	-5.75	-5.43	-3.76	6
C2H2Cl4	1,1,2,2-Tetrachloroethane	-37.20	0.13	2.30	2.30	2.85	1.13	19
C2H2Cl4	1,2,2,2-Tetrachloroethane	-32.42	-3.92	-1.30	-1.30	-2.33	-4.43	19
C6H2Cl4	1,2,3,4-Tetrachlorobenzene	-6.07	1.18	0.88	0.88	2.63	-0.86	19
C6H2Cl4	1,2,3,5-Tetrachlorobenzene	-8.34	2.94	-0.04	-0.04	1.84	0.32	19
C6H2Cl4	1,2,4,5-Tetrachlorobenzene	-7.80	2.35	-0.42	-0.42	1.46	-0.15	19
C2Cl4O2	Trichloroacetyl chloride	-60.50	1.39	-9.49	80.38	-8.71	-11.76	19
C6Cl4O2	2,3,5,6-Tetrachloro-1,4-benzoquinone	-44.40	-1.80	-7.60	-4.86	-5.71	-6.63	49
SCl4O	SOCl4	-55.70	9.94	27.70	31.98	27.96	27.26	49
C2HCl5	Pentachloroethane	-33.90	-3.58	-0.36	-0.36	0.15	-4.47	49
C6HCl5	Pentachlorobenzene	-9.56	0.06	-0.78	-0.78	1.25	-2.97	19
C6HCl5O	Pentachlorophenol	-53.80	5.36	1.64	2.87	3.88	-0.29	49
C2Cl6	Hexachloroethane	-34.50	-3.63	0.87	0.87	1.38	-5.94	6
C6Cl6	Hexachlorobenzene	-8.60	-4.70	-3.63	-3.63	-1.42	-8.21	6
C6H6Cl6	gamma Hexachlorocyclohexane	-70.70	4.23	-0.09	-0.09	3.45	-5.22	19
P3N3Cl6	Hexachloro-1,3,5,2,4,6-triazatriphosphorine	-175.90	1.51	5.58	7.17	8.57	-12.17	49
HBr	Hydrogen bromide, cation	261.10	-29.99	-24.37	-24.37	-24.37	-24.00	63
HBr	Hydrogen bromide	-8.71	-0.45	-7.02	-7.02	-7.02	4.63	4
CH3Br	Bromomethane	-9.10	0.36	8.30	8.30	3.45	1.64	6
C2H3Br	Bromoethylene	18.71	-2.09	0.01	0.01	-1.37	-1.82	6
C2H5Br	Bromoethane	-15.20	1.06	8.89	8.89	2.17	1.22	6
C3H5Br	3-Bromopropene	10.90	0.10	3.15	3.15	0.30	0.18	64
C3H7Br	1-Bromopropane	-20.50	1.30	10.64	10.64	2.29	1.44	6
C3H7Br	2-Bromopropane	-23.50	3.49	11.67	11.67	1.62	2.19	65
C6H5Br	Bromobenzene	25.20	0.49	-0.53	-0.53	0.45	0.99	6
C10H7Br	1-Bromonaphthalene	41.66	1.98	-1.13	-1.13	0.99	2.57	19
C10H7Br	2-Bromonaphthalene	41.97	0.13	-2.32	-2.32	-0.22	1.27	19
C12H25Br	1-Bromo-dodecane	-64.50	-0.01	23.70	23.70	1.39	-0.33	19
C16H33Br	1-Bromo-hexadecane	-83.70	-1.01	29.09	29.09	0.57	-1.54	19
CNBr	Cyanogen bromide	43.30	-4.97	-8.25	-0.98	-8.24	-3.04	6
C2N2H3Br	3-Bromo-3-methyldiazirine	69.60	8.07	14.16	31.45	9.62	20.51	19
BrO	Bromine oxide	30.06	4.00	-0.30	39.47	-0.30	2.39	63
HBrO	Hypobromous acid	-20.00	3.82	-1.56	34.09	-1.56	1.11	66
C2H3BrO	Acetyl bromide	-45.60	-3.18	5.75	7.77	1.03	0.47	6
C7H5BrO	Benzoyl bromide	-11.60	-4.43	2.27	4.33	3.72	2.59	6
NBrO	Nitrosyl bromide	19.63	6.12	-19.72	42.57	-19.72	6.07	4
BrF	Bromine fluoride	-14.00	-0.06	-11.94	-11.94	-11.94	-10.18	4
CHBrF2	Bromodifluoromethane	-101.60	-3.03	5.81	5.81	5.82	4.17	19
C2H3BrF2	1-Bromo-1,1-difluoroethane	-113.36	0.35	7.94	7.94	3.36	-0.31	19
BrF3	Bromine trifluoride	-61.10	2.70	-7.81	-7.81	-7.58	6.96	4
CBrF3	Bromotrifluoromethane	-155.10	0.10	4.89	4.89	4.90	0.52	4
C2H2BrF3	1-Bromo-2,2,2-trifluoroethane	-166.00	2.18	1.52	1.52	0.46	2.39	19
BrF5	Bromine pentafluoride	-102.50	2.57	20.85	20.85	21.17	25.96	4
C6BrF5	Bromopentafluorobenzene	-191.30	4.01	0.57	0.57	1.93	3.23	19
CH2BrCl	Bromochloromethane	-4.80	-5.11	1.47	1.47	0.04	-3.12	19
C2H4BrCl	1-Bromo-1-chloroethane	-19.40	1.96	7.83	7.83	2.95	0.52	19
C9NH5BrClO	5-Chloro-8-bromo-8-hydroxyquinoline	-3.47	6.66	1.40	2.32	4.47	3.81	19
CBrCl3	Trichlorobromomethane	-9.30	1.32	5.75	5.75	5.76	0.01	6
CH2Br2	Dibromomethane	-3.53	2.59	7.81	7.81	6.33	4.32	67
C2H4Br2	1,1-Dibromoethane	-9.80	3.07	7.23	7.23	2.34	2.09	19
C4H8Br2	1,4-Dibromobutane	-20.55	2.05	6.96	6.96	1.11	1.37	19
CBr2O	Carbonyl bromide	-20.10	-16.96	-5.62	-1.43	-5.62	-7.35	6
C2Br2F4	1,2-Dibromotetrafluoroethane	-189.00	-3.00	4.10	4.10	4.51	-4.27	65
CHBr3	Bromoform	4.40	3.44	7.98	7.98	7.99	5.09	67
C2H3Br3	1,1,1-Tribromoethane	-1.10	3.51	5.81	5.81	1.16	0.77	19
C6NH4Br3	2,4,6-Tribromoaniline	38.00	-3.31	-16.18	-7.00	-16.18	-4.83	19
PBr3O	Phosphorus oxybromide	-97.00	0.33	3.01	5.24	3.08	-1.88	4
C2Br6	Hexabromoethane	31.80	-1.89	-3.45	-3.45	-2.86	-7.82	19
HI	Hydrogen iodide	6.30	0.41	-4.24	-4.24	-4.24	-6.46	4
CH3I	Methyl iodide	3.40	-1.42	9.10	9.10	4.14	0.20	6
C2H5I	Iodoethane	-2.00	0.24	10.05	10.05	3.27	0.17	6
C3H5I	3-Iodo-1-propene	23.80	-2.99	2.00	2.00	-0.85	-2.79	19
C3H5I	E-1-Iodo-1-propene	22.26	-2.11	3.73	3.73	-1.13	-3.48	13
C3H5I	Z-1-Iodo-1-propene	20.66	-0.10	5.36	5.36	0.52	-0.83	13
C3H7I	1-Iodopropane	-7.10	0.05	11.51	11.51	3.13	0.17	6
C3H7I	2-Iodopropane	-9.80	3.71	13.20	13.20	3.11	1.84	6
C4H9I	1-Butyl iodide	-12.00	-0.02	13.01	13.01	3.08	0.07	6
C6H5I	Iodobenzene	39.40	0.56	-0.36	-0.36	0.63	-0.65	13
C6H11I	Iodocyclohexane	-11.94	0.46	5.69	5.69	-1.80	-1.09	13
C7H7I	Benzyl iodide	25.10	3.76	7.14	7.14	6.90	4.55	6
C7H7I	m-Iodotoluene	31.90	-1.14	1.72	1.72	-2.03	-3.17	19
C7H7I	o-Iodotoluene	31.70	-0.36	2.17	2.17	-1.62	-2.12	19
C7H7I	p-Iodotoluene	29.10	1.53	4.41	4.41	0.64	-0.18	19
C10H7I	1-Iodonaphthalene	55.90	2.06	-1.27	-1.27	0.90	1.65	19
C10H7I	2-Iodonaphthalene	56.20	0.21	-2.24	-2.24	-0.12	-0.29	19
CNI	Cyanogen iodide	53.68	-2.46	0.26	0.50	0.27	-0.92	13
C2H3IO	Acetyl iodide	-30.20	0.09	4.76	6.36	0.01	3.11	13
C2H5IO	Iodomethyl methyl ether	-29.30	-4.17	4.73	5.88	-0.72	1.48	19
C3H5IO	1-Iodo-2-propanone	-31.20	-4.03	2.78	2.81	-3.28	-4.30	19
C4H7IO	3-Iodo-2-butanone	-38.20	-0.65	7.40	7.45	-1.90	-2.75	19
C7H5IO	Benzoyl iodide	2.52	-0.14	2.31	3.89	3.95	6.17	13
NIO	Nitrosyl iodide	26.80	-1.08	-19.74	21.96	-19.74	0.07	4
C7H5IO2	2-Iodobenzoic acid	-48.47	2.14	-0.12	5.29	1.66	7.45	19
C7H5IO2	3-Iodobenzoic acid	-52.34	4.21	2.95	2.95	4.75	3.30	19
C7H5IO2	4-Iodobenzoic acid	-51.53	3.31	2.21	2.21	3.99	2.27	19
IF	Iodine fluoride	-22.65	0.23	-10.03	-10.03	-10.03	-4.13	4
CIF3	Trifluoroiodomethane	-140.49	0.32	-0.61	-0.61	-0.60	0.81	13
C2H2IF3	1,1,1-Trifluoro-2-iodoethane	-155.05	3.77	2.79	2.79	1.68	3.82	19
IF5	Iodine pentafluoride	-200.84	0.08	-7.45	-7.45	-7.10	-9.93	4
C6IF5	Pentafluoroiodobenzene	-176.60	4.27	-2.06	-2.06	-0.68	1.85	19
C2H5SI	Iodomethyl methyl sulfide	6.40	3.15	13.15	17.66	6.98	0.77	19
C2H4ICl	1,2-Chloroiodoethane	-11.40	3.09	8.52	8.52	5.64	4.06	19
C4H4ICl	1-Chloro-4-iodobutadiene	44.40	-8.29	-9.43	-9.43	-8.72	-12.10	33
C4H4IBr	1-Bromo-4-iodobutadiene	57.40	-9.80	-11.21	-11.21	-9.77	-11.27	33
CH2I2	Diiodomethane	27.00	-2.38	4.28	4.28	2.70	-1.61	63
C2H2I2	E-1,2-Diiodoethene	49.56	-2.56	-1.99	-1.99	-1.67	-4.49	13
C2H2I2	Z-1,2-Diiodoethene	49.56	-0.47	-0.52	-0.52	-0.38	-2.83	13
C2H4I2	1,2-Diiodoethane	17.50	-1.05	3.67	3.67	0.78	-1.26	19
C3H6I2	1,2-Diiodopropane	8.50	3.83	8.22	8.22	2.11	2.02	19
C3H6I2	1,3-Diiodopropane	10.80	0.75	7.97	7.97	3.60	0.05	19
C4H8I2	1,2-Diiodobutane	2.90	4.62	11.99	11.99	4.34	2.34	19
C4H8I2	1,4-Diiodobutane	6.93	-1.10	7.81	7.81	1.89	-1.81	19
C6H4I2	1,2-Diiodobenzene	60.00	1.91	-2.98	-2.98	-1.71	-1.83	19
C9NH5I2O	5,7-Diiodo-8-hydroxyquinoline	52.65	-2.45	-12.92	-12.50	-10.05	-4.36	19
C2I2F4	1,2 Diiodotetrafluoroethane	-159.30	-1.63	-6.39	-6.39	-5.90	-3.43	19
CHI3	Iodoform	50.40	1.44	3.86	3.86	3.88	-0.04	67

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: 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.

4: 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).

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

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

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

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

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

11: 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).

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

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

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

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

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

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

24: 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).

25: 6-31G(d) basis set using the B3LYP Density Functional

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

27: 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.

28: 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).

29: 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).

30: 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).

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

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

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

34: 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).

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

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

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

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

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

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

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

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

43: 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.

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

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

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

47: Private Communication by Dr Dave Dixon, DuPont.

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

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

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

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

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

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

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

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

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

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

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

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

60: Reference faulty

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

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

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

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

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

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

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