Errors in Heat of Formation

Date: Thu May 07 09:10:33 2015 Errors in Heat of Formation

Errors in Calculated Heats of Formation for compounds containing the elements CORE (kcal/mol)

Empirical	Chemical Name	Expt.	PM7	PM6	RM1	PM3	AM1	MNDOD	MNDO
C	Carbon, cation	430.64	-70.19	-57.77	-48.07	-32.32	-31.81	-41.24	-41.24
C	Carbon, atom	170.89	0.00	0.00	0.00	0.00	0.00	0.00	0.00
CH	Methylidyne	142.40	-3.24	-0.95	-2.84	4.43	2.63	1.18	1.18
CH2	Methylene, singlet	99.80	3.08	6.10	2.31	13.42	11.05	7.56	7.56
CH2	Methylene, triplet	99.80	-20.98	-25.47	-27.55	-27.30	-21.78	-25.19	-25.19
CH3	Methyl, cation	261.00	-8.68	-3.70	-15.14	-4.46	-8.66	-17.13	-17.13
CH4	Methane	-17.89	3.49	5.60	4.00	4.86	9.10	5.93	5.93
C2H2	Acetylene	54.34	2.80	2.41	-7.90	-3.65	0.44	3.53	3.53
C2H3	Vinyl, cation	266.00	-5.53	-4.49	-13.55	-2.09	-4.57	-0.34	-0.34
C2H3	Vinyl	59.60	-1.61	-2.24	0.42	3.66	5.15	4.17	4.17
C2H4	Ethylene, cation	257.00	-11.31	-10.40	-18.12	-8.30	-13.16	-18.71	-18.71
C2H4	Ethylene	12.45	1.41	3.26	2.31	4.16	4.00	2.93	2.93
C2H4	Methylmethylene	90.30	-11.41	-10.03	-8.13	-1.68	-2.63	-1.95	-1.95
C2H5	Ethyl, cation	216.00	-1.51	-0.12	-3.36	6.45	0.77	3.65	3.65
C2H5	Ethyl radical	25.00	-8.08	-7.81	-8.66	-7.69	-6.89	-12.20	-12.20
C2H6	Ethane	-20.04	1.84	4.22	2.54	1.88	2.60	0.29	0.29
C3	Carbon, trimer	196.00	-19.86	-18.05	0.00	10.63	16.43	24.30	24.30
C3H3	Cyclopropenyl, cation	257.00	14.21	11.25	11.13	12.81	19.37	15.52	15.52
C3H3	Propynyl, cation	281.00	-1.13	-0.60	-16.59	-5.69	-7.36	-15.60	-15.60
C3H4	Allene	45.63	-8.78	-8.11	-1.53	1.40	0.48	-1.73	-1.73
C3H4	Cyclopropene	66.20	-2.99	-5.28	3.16	1.94	8.58	2.07	2.07
C3H4	Propyne	44.39	1.60	0.97	-6.32	-4.20	-1.01	-3.03	-3.03
C3H5	Allyl, cation	226.00	2.53	4.17	-3.60	6.66	0.18	-4.65	-4.65
C3H5	Cyclopropyl, cation	235.00	18.34	15.51	18.45	26.78	25.57	23.86	23.86
C3H5	Propenyl, cation	237.00	-8.30	-9.39	-9.04	1.20	-3.36	3.07	3.07
C3H5	Allyl	40.00	-8.64	-8.74	-9.69	-8.84	-9.83	-14.66	-14.66
C3H6	Cyclopropane	12.73	-0.71	-1.48	4.52	3.50	5.01	-1.55	-1.55
C3H6	Propene	4.88	-0.69	0.74	1.16	1.49	1.66	0.07	0.07
C3H7	i-Propyl radical	16.80	-11.01	-11.02	-10.54	-11.49	-10.17	-15.46	-15.46
C3H8	Propane	-24.83	1.74	3.86	2.22	1.17	0.53	-0.15	-0.15
C4	Carbon, tetramer	232.00	16.19	15.62	24.67	29.27	34.08	39.30	39.30
C4H2	Diacetylene	113.00	-0.29	-2.15	-17.00	-10.58	-6.96	-9.84	-9.84
C4H4	Vinylacetylene	72.80	-3.09	-3.68	-10.69	-6.47	-4.91	-7.26	-7.26
C4H6	1,2-Butadiene	38.80	-9.82	-8.66	-2.54	-0.85	-1.73	-5.30	-5.30
C4H6	1,3-Butadiene	26.01	1.16	2.45	3.28	4.98	3.86	2.90	2.90
C4H6	1-Butyne	39.50	2.17	1.66	-6.08	-3.86	-2.05	-3.40	-3.40
C4H6	2-Butyne	34.70	0.62	0.44	-4.89	-4.97	-2.77	-9.85	-9.85
C4H6	Bicyclobutane	51.90	13.64	7.61	19.08	17.29	26.15	12.11	12.11
C4H6	Cyclobutene	37.45	-0.26	-3.69	-1.62	0.17	8.26	-6.48	-6.48
C4H6	Methyl cyclopropene	58.20	-5.05	-8.05	2.16	-0.63	6.56	-4.48	-4.48
C4H6	Methylenecyclopropane	47.92	-9.82	-12.09	-2.73	-3.45	-0.31	-10.07	-10.07
C4H7	2-Butenyl, cation	200.00	4.92	4.79	2.71	12.52	6.23	6.91	6.91
C4H7	Cyclobutyl, cation	213.00	6.62	2.30	1.45	12.55	13.12	8.35	8.35
C4H8	1-Butene	-0.20	-0.10	1.43	1.70	1.93	0.56	0.53	0.53
C4H8	cis-2-Butene	-1.86	-2.25	-0.64	-0.29	-0.65	-0.30	-2.52	-2.52
C4H8	Cyclobutane	6.78	-9.05	-10.29	-11.36	-10.62	-7.82	-18.72	-18.72
C4H8	Isobutene	-4.30	-1.35	-0.75	0.63	0.93	3.10	2.25	2.25
C4H8	trans-2-Butene	-3.00	-2.08	-0.46	0.46	-0.82	-0.40	-2.13	-2.13
C4H9	Isobutyl, cation	176.00	-12.39	-16.13	-7.96	2.70	-1.26	11.92	11.92
C4H9	Isobutyl	4.50	-9.02	-9.52	-8.63	-10.45	-7.21	-11.38	-11.38
C4H10	Isobutane	-32.41	3.46	4.90	3.00	2.83	2.99	5.58	5.58
C4H10	n-Butane, trans	-30.36	2.15	4.32	2.72	1.25	-0.82	0.61	0.61
C5H5	Cyclopentadienyl, anion	21.30	-9.07	-3.75	2.39	-5.45	3.81	-2.43	-2.43
C5H6	Cyclopentadiene	32.10	0.20	-0.02	-0.89	-0.40	4.90	-0.08	-0.08
C5H8	1,2-Dimethyl cyclopropene	46.40	-2.95	-6.14	5.04	0.65	8.36	-7.15	-7.15
C5H8	1,4-Pentadiene	25.30	-2.91	-1.88	-0.03	1.25	-0.58	-0.69	-0.69
C5H8	1,cis-3-Pentadiene	19.10	-0.68	0.40	2.54	1.91	1.79	0.90	0.90
C5H8	1,trans-3-Pentadiene	18.10	-0.27	1.05	2.60	3.29	2.46	0.98	0.98
C5H8	Bicyclo(2.1.0)-pentane	37.30	-0.40	-5.83	-0.77	0.44	8.69	-7.17	-7.17
C5H8	Cyclopentene	8.30	-2.92	-3.22	-4.80	-5.34	-5.39	-8.69	-8.69
C5H8	Isoprene	18.00	0.51	1.34	2.48	4.10	5.18	5.34	5.34
C5H8	Methylene cyclobutane	29.10	-10.67	-13.98	-11.51	-9.45	-4.03	-18.26	-18.26
C5H8	Spiropentane	44.30	-5.82	-11.09	1.31	-1.25	6.09	-10.68	-10.68
C5H9	Cyclopentyl, cation	188.00	-0.54	-2.29	-3.03	5.43	-2.14	6.14	6.14
C5H10	2-Methyl-2-butene	-9.92	-3.55	-2.19	-1.25	-2.14	-0.03	-0.29	-0.29
C5H10	cis-2-Pentene	-6.14	-2.75	-1.04	-0.34	-1.64	-2.87	-2.71	-2.71
C5H10	cis-Dimethylcyclopropane	1.30	-1.46	-3.52	1.66	0.47	3.41	-3.46	-3.46
C5H10	Cyclopentane	-18.30	-1.65	-1.83	-4.20	-5.65	-10.56	-12.23	-12.23
C5H10	trans-2-Pentene	-7.90	-1.86	-0.04	0.65	-0.87	-1.88	-2.35	-2.35
C5H11	Neopentyl, anion	3.20	3.88	11.39	-1.86	-7.04	-6.13	-18.42	-18.42
C5H12	Isopentane	-36.80	3.34	5.12	3.34	2.49	1.35	6.72	6.72
C5H12	n-Pentane	-35.10	1.81	4.08	2.47	0.56	-2.94	0.61	0.61
C5H12	Neopentane	-40.30	4.77	5.28	2.28	4.40	7.47	15.63	15.63
C6H6	Benzene	19.81	3.15	4.38	3.21	3.58	2.15	1.44	1.44
C6H6	Fulvene	47.50	7.56	6.20	5.81	8.65	15.09	6.12	6.12
C6H8	(E)-1,3,5-Hexatriene	40.10	-0.09	1.07	3.44	4.90	2.74	2.39	2.39
C6H8	(Z)-1,3,5-Hexatriene	41.10	0.05	1.00	3.63	4.46	2.88	2.69	2.69
C6H8	1,3-Cyclohexadiene	25.40	-5.19	-6.07	-6.33	-5.11	-7.98	-10.98	-10.98
C6H8	1,4-Cyclohexadiene	25.00	-5.02	-6.27	-6.01	-5.64	-8.07	-10.71	-10.71
C6H10	1,2-Dimethylcyclobutene	19.80	-3.34	-7.75	-3.61	-3.71	7.07	-13.46	-13.46
C6H10	1,5-Hexadiene	20.10	-2.92	-1.71	0.11	0.90	-2.37	-0.54	-0.54
C6H10	1-Methyl cyclopentene	-1.05	-3.72	-4.48	-5.28	-6.06	-4.60	-9.25	-9.25
C6H10	3-Methyl cyclopentene	2.31	-2.84	-3.48	-5.21	-5.01	-4.38	-6.04	-6.04
C6H10	4-Methyl cyclopentene	3.50	-4.28	-5.04	-6.49	-6.58	-5.87	-6.64	-6.64
C6H10	Bicyclopropyl	30.90	-1.42	-5.93	6.52	5.10	8.58	-2.32	-2.32
C6H10	Cyclohexene	-1.08	-2.27	-2.93	-4.31	-3.87	-9.04	-8.91	-8.91
C6H11	Cyclohexyl, cation	177.00	1.12	-1.12	-0.39	9.00	-2.85	9.81	9.81
C6H12	1-Hexene	-10.06	-0.38	1.26	1.54	0.92	-3.31	0.92	0.92
C6H12	2,3-Dimethyl-1-butene	-15.74	0.96	2.09	1.79	3.32	5.16	8.46	8.46
C6H12	2,3-Dimethyl-2-butene	-16.80	-3.66	-2.93	-2.26	-5.15	2.51	6.41	6.41
C6H12	(Z)-3-Methyl-2-pentene	-14.79	-2.22	-0.49	-0.33	-0.79	-0.43	2.34	2.34
C6H12	4-Methyl-1-pentene	-11.82	0.52	1.88	1.55	2.49	0.71	6.09	6.09
C6H12	Cyclohexane	-29.49	2.06	1.98	-1.35	-1.61	-9.13	-5.35	-5.35
C6H14	2,2-Dimethyl butane	-44.35	5.26	6.34	3.32	4.95	6.64	18.23	18.23
C6H14	2,3-Dimethyl butane	-42.49	4.41	6.10	3.72	3.18	3.58	14.69	14.69
C6H14	2-Methyl pentane	-41.66	3.01	4.94	3.30	1.93	-0.62	7.02	7.02
C6H14	3-Methyl pentane	-41.10	3.28	5.43	3.72	2.21	-0.24	8.07	8.07
C6H14	n-Hexane	-39.92	1.57	3.89	2.29	-0.06	-4.98	0.71	0.71
C7H7	Benzyl, cation	212.00	13.60	12.48	4.74	15.34	10.04	5.96	5.96
C7H7	Tropylium, cation	209.00	9.41	6.52	6.11	11.92	1.37	-1.41	-1.41
C7H8	Cycloheptatriene	43.20	-4.65	-5.82	-4.12	-0.77	-4.98	-9.47	-9.47
C7H8	Norbornadiene	59.70	-0.56	-2.67	-9.49	-1.01	7.91	3.10	3.10
C7H8	Toluene	11.99	1.21	2.21	1.68	2.04	2.35	1.49	1.49
C7H12	1,2-Dimethyl cyclopentene	-9.89	-4.25	-4.91	-5.44	-7.08	-3.79	-8.25	-8.25
C7H12	1-Ethyl cyclopentene	-5.98	-2.99	-3.27	-4.90	-5.42	-5.49	-7.99	-7.99
C7H12	1-Methyl cyclohexene	-19.42	6.20	5.41	4.51	4.91	1.51	2.30	2.30
C7H12	Norbornane	-12.40	3.12	1.81	-5.74	-1.39	-2.13	1.87	1.87
C7H14	1,1-Dimethyl cyclopentane	-33.05	0.29	-0.84	-4.37	-2.91	-3.98	2.97	2.97
C7H14	1,2-cis-Dimethyl cyclopentane	-30.96	0.13	-0.40	-3.57	-3.02	-6.43	-1.44	-1.44
C7H14	1,2-trans-Dimethyl cyclopentane	-32.67	-0.02	-0.63	-2.99	-3.32	-6.60	-1.93	-1.93
C7H14	1,3-cis-Dimethyl cyclopentane	-31.93	-0.70	-1.57	-3.88	-4.08	-7.49	-3.40	-3.40
C7H14	1-Heptene	-14.89	-0.66	1.09	1.38	0.32	-5.34	1.02	1.02
C7H14	Ethyl cyclopentane	-30.37	-0.84	-0.94	-3.55	-4.60	-10.04	-6.31	-6.31
C7H14	Methyl-cyclohexane	-36.99	3.10	2.84	-0.53	0.03	-6.79	0.70	0.70
C7H16	2,2,3-Trimethyl butane	-48.69	5.59	6.76	3.59	4.91	8.54	26.53	26.53
C7H16	2,2-Dimethyl pentane	-49.29	4.89	6.17	3.47	3.86	4.81	18.86	18.86
C7H16	2,3-Dimethyl pentane	-47.62	5.21	7.26	5.18	4.21	2.89	15.59	15.59
C7H16	2,4-Dimethyl pentane	-48.30	5.36	6.29	5.48	3.20	3.13	15.10	15.10
C7H16	2-Methyl hexane	-46.60	2.85	4.87	3.25	1.43	-2.54	7.26	7.26
C7H16	3,3-Dimethyl pentane	-48.17	5.80	7.40	4.70	4.43	5.91	21.19	21.19
C7H16	3-Ethyl pentane	-45.34	3.53	6.22	5.10	2.64	-1.20	10.07	10.07
C7H16	3-Methyl hexane	-45.96	2.95	5.21	3.73	1.24	-2.20	8.41	8.41
C7H16	n-Heptane	-44.85	1.39	3.81	2.23	-0.56	-6.91	0.92	0.92
C8H8	Cubane	148.70	-23.06	-42.16	-48.64	-35.04	2.41	-49.75	-49.75
C8H8	Cyclooctatetraene	70.70	-11.07	-12.29	-8.74	-4.13	-7.30	-14.62	-14.62
C8H8	Styrene	35.30	1.81	2.92	2.57	3.81	3.33	3.62	3.62
C8H10	Ethylbenzene	7.15	1.33	3.01	2.03	2.22	1.42	1.50	1.50
C8H10	m-Xylene	4.14	-0.77	-0.16	0.17	0.57	2.62	1.67	1.67
C8H10	o-Xylene	4.56	-0.23	1.16	0.10	0.88	2.78	3.67	3.67
C8H10	p-Xylene	4.31	-0.61	0.36	0.04	0.38	2.40	1.32	1.32
C8H12	1,5-Cyclooctadiene	13.70	0.00	-0.89	3.57	3.08	-3.31	-2.43	-2.43
C8H12	4-Vinyl cyclohexene	16.62	-3.59	-4.44	-4.50	-1.86	-6.94	-3.57	-3.57
C8H14	1-Octyne	19.29	1.94	1.64	-6.00	-5.39	-9.29	-2.24	-2.24
C8H14	2,5-Dimethyl 2,4-hexadiene	-4.59	-5.01	-4.57	-0.71	-3.86	1.49	4.62	4.62
C8H14	2-Octyne	15.24	0.37	0.30	-5.20	-6.34	-9.79	-9.96	-9.96
C8H14	3,4-Dimethyl-(E,E)-2,4-hexadiene	-0.54	-5.29	-3.23	-1.12	-0.94	0.69	7.26	7.26
C8H14	3,4-Dimethyl-(E,Z)-2,4-hexadiene	0.74	-9.47	-7.41	-4.94	-6.16	-0.60	-2.64	-2.64
C8H14	3,4-Dimethyl-(Z,Z)-2,4-hexadiene	-0.92	-8.59	-6.05	-3.93	-3.88	0.47	-0.77	-0.77
C8H14	3-Octyne	14.94	1.24	1.26	-4.56	-5.14	-8.54	-10.20	-10.20
C8H14	4-Octyne	14.36	1.66	1.45	-4.16	-4.60	-8.02	-9.73	-9.73
C8H14	Bicyclo(2.2.2)-octane	-24.10	0.85	-1.38	-8.24	-3.79	-12.05	-2.36	-2.36
C8H14	Bicyclo-2,2,2-octane	-23.70	0.45	-1.78	-8.64	-4.19	-12.45	-2.75	-2.75
C8H16	1-Octene	-19.82	-0.83	1.02	1.32	-0.18	-7.27	1.23	1.23
C8H16	Ethylcyclohexane	-41.05	2.58	2.76	-0.44	-0.64	-8.76	1.54	1.54
C8H18	2,2,3,3-Tetramethyl butane	-53.99	6.62	7.39	3.49	6.61	14.02	41.30	41.30
C8H18	2,2,3,3-Tetramethylbutane	-53.83	6.46	7.23	3.33	6.47	13.86	41.14	41.14
C8H18	2,2,3-Trimethyl pentane	-52.60	4.90	6.43	3.21	3.64	6.47	28.07	28.07
C8H18	2,2,4-Trimethyl pentane	-53.57	4.40	5.41	3.19	3.68	5.78	24.34	24.34
C8H18	2,2-Dimethyl hexane	-53.71	4.16	5.59	2.92	2.84	2.38	18.60	18.60
C8H18	2,3,3-Trimethyl pentane	-51.73	5.43	7.01	3.27	3.88	6.90	29.44	29.44
C8H18	2,3,4-Trimethyl pentane	-51.97	6.31	7.49	5.79	4.42	5.29	23.15	23.15
C8H18	2,3-Dimethyl hexane	-51.13	3.50	5.69	3.85	2.30	-0.44	14.58	14.58
C8H18	2,4-Dimethyl hexane	-52.44	3.85	5.87	4.43	1.97	0.13	14.95	14.95
C8H18	2,5-Dimethyl hexane	-53.21	4.02	5.79	4.21	2.45	-0.15	13.84	13.84
C8H18	2-Methyl heptane	-51.50	2.64	4.77	3.16	0.90	-4.50	7.43	7.43
C8H18	3,3-Dimethyl hexane	-52.61	4.96	6.70	4.34	3.58	3.62	21.39	21.39
C8H18	3,4-Dimethyl hexane	-50.91	4.45	6.48	4.55	1.88	1.39	19.31	19.31
C8H18	3-Ethyl hexane	-50.40	3.29	6.14	5.28	0.57	-2.96	10.61	10.61
C8H18	3-Ethyl-2-methyl pentane	-50.48	4.13	6.63	5.24	3.00	1.13	18.97	18.97
C8H18	3-Ethyl-3-methyl pentane	-51.38	6.94	8.62	6.50	4.42	5.55	25.67	25.67
C8H18	3-Methyl heptane	-50.82	2.67	5.07	3.60	0.66	-4.20	8.57	8.57
C8H18	4-Methyl heptane	-50.69	2.47	4.86	3.58	0.45	-4.29	8.61	8.61
C8H18	n-Octane	-49.86	1.30	3.82	2.25	-0.99	-8.76	1.20	1.20
C9H10	alpha-Methyl styrene	28.27	-1.31	-0.05	-0.11	2.76	4.16	2.18	2.18
C9H10	Cyclopropyl benzene	36.02	1.49	-0.12	5.22	6.24	8.15	1.52	1.52
C9H18	1,3,5-Trimethyl cyclohexane	-51.48	4.77	4.28	0.67	2.87	-2.59	12.53	12.53
C9H18	cis-cis-trans-1,3,5-Trimethyl cyclohexane	-49.37	3.95	3.37	0.26	1.92	-3.23	11.62	11.62
C9H20	3,3-Diethylpentane	-55.41	5.17	8.18	6.26	3.75	3.81	27.49	27.49
C9H20	n-Nonane	-54.66	1.00	3.62	2.05	-1.62	-10.82	1.28	1.28
C10H8	Azulene	73.50	5.63	2.70	6.41	7.73	10.79	-1.50	-1.50
C10H8	Naphthalene	36.05	3.67	4.03	1.84	4.51	4.42	2.15	2.15
C10H10	1,4-Dicyclopropylbuta-1,3-diyne	134.30	5.21	-2.78	0.90	3.98	6.92	-16.61	-16.61
C10H10	1-Butynl benzene	59.42	3.97	3.32	-2.56	-0.01	-0.53	-7.45	-7.45
C10H10	2a,4a,6a,6b-Tetrahydrocyclopentapentalene	53.10	-0.87	-5.89	-9.97	-4.67	3.01	-5.53	-5.53
C10H10	Bulvalene	79.85	-9.71	-17.78	-9.96	-3.12	-4.56	-16.46	-16.46
C10H10	Diisopropenyldiacetylene	118.10	-0.41	-3.00	-10.11	-3.36	-0.78	-15.14	-15.14
C10H10	Tricyclo[6.2.0.0]deca-1(8),2,6-triene	74.00	-2.52	-11.83	-6.58	-2.58	14.91	-19.92	-19.92
C10H12	1,2,6,7-Cyclodecatetraene	85.11	-23.31	-23.81	-8.48	-5.44	-13.65	-17.34	-17.34
C10H12	Dispiro[2.2.2.2]deca-4,9-diene	72.30	-8.22	-16.10	-5.59	-1.15	5.10	-7.21	-7.21
C10H12	Tetralin	6.22	-1.49	-1.98	-4.30	-2.28	-6.13	-4.97	-4.97
C10H14	(1-Methylpropyl) benzene	-4.17	2.69	4.76	3.17	4.04	2.75	8.86	8.86
C10H14	(2-Methylpropyl) benzene	-5.15	2.42	4.00	2.87	3.86	2.61	8.80	8.80
C10H14	1,2,3,4-Tetramethyl benzene	-8.61	-1.94	-1.26	-2.07	-2.57	6.45	12.34	12.34
C10H14	1,2,3,4-Tetramethylfulvene	19.90	-3.76	-5.11	-4.10	-2.57	10.33	0.12	0.12
C10H14	1,2,3,5-Tetramethyl benzene	-10.33	-3.22	-1.98	-2.18	-1.10	3.87	7.25	7.25
C10H14	1,2,4,5-Tetramethyl benzene	-11.30	-1.62	-0.58	-1.23	-1.21	5.89	8.13	8.13
C10H14	tert-Butyl benzene	-5.42	4.19	5.51	2.75	5.63	9.40	21.04	21.04
C10H14	Tetrahydrotriquinacene	3.00	-3.58	-8.51	-13.04	-10.53	-11.65	-13.78	-13.78
C10H16	1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene	-5.90	-5.62	-6.00	-6.30	-6.13	6.16	-0.57	-0.57
C10H16	Adamantane	-31.90	3.26	-1.27	-12.22	-2.87	-11.44	5.38	5.38
C10H16	Camphene	-6.80	5.10	3.11	-3.77	5.01	12.17	21.39	21.39
C10H16	Perhydrotriquinacene	-24.46	-2.00	-6.80	-11.93	-10.69	-16.03	-14.39	-14.39
C10H18	1-Methyl-4-(1-methylethyl)-cyclohexene	-26.48	0.55	-0.54	-0.67	-1.15	-2.18	8.14	8.14
C10H18	4-Methyl-1-(1-methylethyl)-cyclohexene	-26.58	-2.62	-2.96	-5.06	-2.71	-5.82	2.83	2.83
C10H18	cis-Decalin	-40.45	6.55	4.31	0.26	3.19	-10.04	3.21	3.21
C10H18	Spiro(4-5)decane	-34.68	-2.44	-4.64	-9.38	-7.79	-15.13	-2.60	-2.60
C10H18	trans-Decalin	-43.54	3.12	1.27	-3.61	-1.08	-12.84	1.62	1.62
C10H20	(E)-2,2,5,5-Tetramethyl-3-hexene	-39.90	3.21	4.10	0.74	5.76	10.74	29.51	29.51
C10H20	(Z)-2,2,5,5-Tetramethyl-3-hexene	-30.30	0.85	0.12	1.10	0.99	9.35	29.97	29.97
C10H20	1-Decene	-29.78	-1.08	0.98	1.29	-1.09	-11.03	1.74	1.74
C10H20	Butyl cyclohexane	-50.95	2.25	2.63	-0.36	-1.87	-12.50	2.26	2.26
C10H20	Pentyl cyclopentane	-45.15	-1.48	-1.24	-3.72	-6.15	-15.85	-5.58	-5.58
C10H22	2,2,5,5-Tetramethylhexane	-68.00	7.04	7.89	4.22	6.27	10.32	37.34	37.34
C10H22	3,3,4,4-Tetramethylhexane	-63.46	9.92	11.36	6.80	7.58	13.81	51.66	51.66
C10H22	n-Decane	-59.67	0.91	3.62	2.07	-2.04	-12.67	1.57	1.57
C11H16	Pentamethylbenzene	-16.10	-2.90	-2.06	-3.27	-3.20	7.35	16.17	16.17
C11H22	1,1,4-Trimethylcycloheptane	-50.26	2.49	1.53	2.84	0.53	-4.40	23.81	23.81
C11H22	Hexyl cyclopentane	-50.07	-1.66	-1.32	-3.77	-6.66	-17.75	-5.35	-5.35
C11H22	Pentyl cyclohexane	-55.88	2.01	2.54	-0.44	-2.37	-14.41	2.43	2.43
C11H24	Undecane	-64.60	0.74	3.55	2.01	-2.55	-14.60	1.77	1.77
C12H8	Acenaphthylene	61.60	10.55	8.78	5.82	11.39	19.00	5.39	5.39
C12H8	Biphenylene	100.48	5.79	-2.14	4.06	9.21	19.74	-5.87	-5.87
C12H10	Acenaphthene	37.40	1.11	-0.45	-2.86	1.30	5.05	-4.41	-4.41
C12H10	Biphenyl	43.53	2.07	3.49	1.33	4.40	3.94	2.43	2.43
C12H18	Hexamethylbenzene	-18.50	-6.12	-5.36	-7.37	-7.22	6.79	18.56	18.56
C12H24	Hexylcyclohexane	-60.80	1.79	2.43	-0.49	-2.92	-16.41	2.60	2.60
C12H26	n-Duodecane	-69.24	0.28	3.19	1.65	-3.34	-16.82	1.69	1.69
C13H10	Fluorene	41.83	7.19	5.93	3.65	7.04	12.38	2.98	2.98
C13H28	Tri-t-butylmethane	-56.20	6.74	4.00	7.95	6.10	22.75	88.57	88.57
C13H28	Tridecane	-74.45	0.38	3.39	1.87	-3.57	-18.47	2.17	2.17
C14H10	Anthracene	55.20	5.18	4.29	1.25	6.30	7.56	3.48	3.48
C14H10	Diphenylethyne	92.00	8.61	7.66	1.25	6.10	5.66	-2.58	-2.58
C14H10	Phenanthrene	49.50	5.08	4.78	1.32	5.37	7.78	6.00	6.00
C14H12	9,10-Dihydro-phenanthrene	37.07	0.04	-0.34	-3.28	0.92	1.36	1.07	1.07
C14H12	9-Methyl-9H-fluorene	35.38	7.95	7.29	4.15	8.72	14.98	6.82	6.82
C14H12	Octalene	131.80	-26.44	-28.46	-21.48	-11.17	-14.00	-25.69	-25.69
C14H12	Stilbene	53.36	6.35	7.33	7.41	7.62	7.35	9.93	9.93
C14H14	1,2,3,4-Tetrahydrophenanthrene	22.07	0.68	-0.51	-3.87	0.08	-2.14	-0.29	-0.29
C14H14	4,4'-Dimethylbiphenyl	26.60	-0.51	0.63	-0.50	2.56	5.51	3.70	3.70
C14H14	Bibenzyl	32.41	2.01	3.65	3.32	4.44	2.15	5.14	5.14
C14H16	1,4,5,8-Tetramethynaphthalene	19.50	-3.95	-4.22	-2.97	-2.54	6.60	11.77	11.77
C14H18	1,2,3,4,5,6,7,8-Octahydro-anthracene	-8.90	-4.05	-6.45	-10.17	-6.49	-12.79	-9.75	-9.75
C14H20	Diadamantane	-34.87	2.80	-5.08	-22.35	-3.81	-14.07	11.26	11.26
C14H24	1,3,5,7-Tetramethyladamantane	-68.00	8.83	2.79	-10.02	7.92	10.04	45.15	45.15
C14H28	(E)-3,4-Di-tert-butyl-3-hexene	-40.22	-7.03	-6.18	-5.12	-6.96	8.65	59.39	59.39
C14H28	Cyclotetradecane	-57.18	-7.88	-7.34	-1.43	-14.12	-29.32	3.98	3.98
C14H28	n-Nonylcyclopentane	-64.85	-2.19	-1.55	-3.97	-8.18	-23.56	-4.73	-4.73
C14H28	Octylcyclohexane	-70.65	1.43	2.27	-0.64	-3.94	-20.28	3.00	3.00
C14H30	3,3,4,4-Tetraethylhexane	-63.46	5.98	7.11	9.03	0.01	10.10	69.64	69.64
C14H30	Octamethylhexane	-59.35	5.08	4.59	0.87	4.85	25.91	106.03	106.03
C14H30	Tetradecane	-79.38	0.21	3.32	1.81	-4.07	-20.40	2.38	2.38
C15H12	4-Methylphenanthrene	46.80	3.37	3.12	0.87	5.46	9.39	10.00	10.00
C15H22	1-Methyldiadamantane	-39.85	1.85	-6.00	-23.29	-3.05	-10.15	21.76	21.76
C15H22	3-Methyladamantane	-37.60	0.26	-7.25	-24.12	-5.21	-14.61	14.86	14.86
C15H22	4-Methyldiadamantane	-43.53	3.94	-4.53	-22.21	-1.53	-9.12	20.49	20.49
C15H22	6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-	-24.90	0.79	0.64	-4.95	3.01	10.89	25.39	25.39
C15H30	n-Nonylcyclohexane	-75.58	1.26	2.20	-0.72	-4.44	-22.22	3.21	3.21
C15H32	Pentadecane	-84.81	0.54	3.75	2.25	-4.08	-21.83	3.09	3.09
C16H10	Fluoranthene	69.78	9.20	6.94	3.20	10.05	17.96	2.80	2.80
C16H10	Pyrene	53.94	8.65	7.54	2.25	10.02	13.22	6.55	6.55
C16H14	2,7-Dimethylphenanthrene	34.20	0.79	0.03	-2.25	1.85	7.69	5.70	5.70
C16H14	4,5,9,10-Tetrahydropyrene	21.60	5.69	3.53	-0.46	6.91	7.20	3.79	3.79
C16H14	9,10-Dimethylphenanthrene	40.00	-0.07	-0.38	-3.54	0.63	7.92	13.82	13.82
C16H16	(2.2)Metaparacyclophane	52.18	-8.87	-5.69	-6.93	2.71	1.43	10.38	10.38
C16H16	[2.2]Metacyclophane	40.70	0.91	4.32	4.43	11.82	8.78	17.88	17.88
C16H16	[2.2]Paracyclophane	58.48	-10.85	-7.52	-9.03	1.95	1.36	8.06	8.06
C16H18	1,2,3,6,7,8-Hexahydropyrene	9.73	-0.10	-3.99	-9.26	-0.27	-5.32	-0.52	-0.52
C16H28	Tricyclo[8.2.2.2]-hexadecane	-36.40	3.60	-2.43	6.72	-3.26	-15.72	20.56	20.56
C16H32	1-Hexadecene	-59.37	-2.10	0.55	0.92	-4.10	-22.60	2.99	2.99
C16H32	Decylcyclohexane	-80.51	1.08	2.12	-0.78	-4.94	-24.15	3.42	3.42
C16H32	n-Undecylcyclopentane	-74.70	-2.54	-1.71	-4.11	-9.20	-27.45	-4.36	-4.36
C17H34	n-Dodecylcyclopentane	-79.63	-2.72	-1.78	-4.18	-9.71	-29.39	-4.16	-4.16
C17H34	Undecylcyclohexane	-85.43	0.90	2.04	-0.86	-5.47	-26.09	3.60	3.60
C17H36	Heptadecane	-94.15	-0.33	3.08	1.60	-5.60	-26.21	2.98	2.98
C18H14	p-Terphenyl	66.60	1.40	3.29	0.08	5.85	6.33	3.98	3.98
C18H18	2,5-Diphenyl-1,5-hexadiene	68.00	-9.37	-3.75	-2.86	3.23	3.38	4.52	4.52
C18H18	3,4,5,6-Tetramethylphenanthrene	38.30	-9.96	-7.71	-11.70	-3.06	4.27	10.58	10.58
C18H20	[3.3]Paracyclophane	30.92	-12.16	-7.34	-6.14	-1.30	-4.45	5.97	5.97
C18H22	1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-be	13.70	4.62	9.08	4.67	13.98	21.41	56.47	56.47
C18H36	Dodecylcyclohexane	-90.36	0.73	1.97	-0.90	-5.95	-28.02	3.83	3.83
C18H36	n-Tridecylcyclopentane	-84.55	-2.91	-1.87	-4.23	-10.22	-31.31	-3.94	-3.94
C18H38	1,1,2,2-Tetra-t-butylethane	-59.90	4.40	0.27	11.64	-1.41	32.30	130.20	130.20
C18H38	Octadecane	-99.08	-0.50	3.01	1.53	-6.11	-28.14	3.18	3.18
C19H20	2,6-Diphenyl-1,6-heptadiene	61.90	-3.61	-1.56	-0.59	5.26	2.99	5.96	5.96
C19H38	n-Tetradecylcyclopentane	-89.48	-3.07	-1.94	-4.31	-10.73	-33.26	-3.76	-3.76
C19H38	n-Tridecylcyclohexane	-95.28	0.55	1.89	-0.97	-6.48	-29.96	4.02	4.02
C19H40	Nonadecane	-104.00	-0.68	2.92	1.46	-6.62	-30.08	3.38	3.38
C20H14	9,10-Dihydro-9,10[1',2']benzanthracene	76.90	2.72	3.16	-5.92	7.94	14.74	10.16	10.16
C20H16	3,9-Dimethylbenz[a]anthracene	45.10	8.60	7.00	3.84	10.25	17.49	14.00	14.00
C20H16	5,6-Dimethyl chrysene	62.70	-2.36	-2.35	-6.91	0.02	8.45	13.54	13.54
C20H16	9,10-Dimethyl-1,2-benzanthracene	66.30	-2.62	-2.60	-6.34	0.48	8.73	13.31	13.31
C20H30	1,3,5-Tri-tert-butyl pentalene	3.40	8.66	6.63	0.34	16.77	40.67	51.18	51.18
C20H30	Hexacyclopropylethane	111.50	3.38	-10.88	32.52	30.43	56.95	70.40	70.40
C20H36	Tetra-tert-butyltetrahedrane	6.20	19.05	9.96	30.67	34.12	73.16	74.67	74.67
C20H38	Meso-3,4-dicyclohexyl-2,5-dimethylhexane	-71.60	-9.91	-8.89	-7.44	-14.35	-23.49	35.58	35.58
C20H40	Tetradecylcyclohexane	-100.21	0.37	1.82	-1.03	-6.98	-31.89	4.23	4.23
C20H42	Eicosane	-108.93	-0.85	2.85	1.41	-7.13	-32.01	3.59	3.59
C21H26	1,8-Paracyclophane	6.90	-3.04	2.30	3.09	4.79	-2.42	16.08	16.08
C21H42	Hexadecylcyclopentane	-99.33	-2.23	-1.18	-2.69	-11.93	-35.35	-1.71	-1.71
C21H42	Pentadecylcyclohexane	-105.14	0.90	2.44	-0.15	-6.95	-32.79	5.33	5.33
C22H26	1,1'-Diphenyl-1,1'-bicyclopentyl	26.60	-3.63	0.05	-4.76	1.89	4.37	38.17	38.17
C22H38	DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl	-50.40	-3.97	-2.42	-2.98	2.31	6.46	68.17	68.17
C22H38	Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetrameth	-58.40	4.46	6.53	6.47	11.32	15.07	77.16	77.16
C22H44	n-Hexadecylcyclohexane	-110.06	0.01	1.66	-1.18	-7.99	-35.76	4.63	4.63
C24H18	p-Quaterphenyl	91.40	-1.05	1.35	-2.91	5.56	6.99	3.84	3.84
C24H30	1,1'-Diphenyl-1,1'-bicyclohexyl	10.40	-2.30	2.88	-3.52	6.90	2.45	53.27	53.27
C24H32	6,6'-Paracyclophane	-18.50	2.89	8.06	11.12	7.79	-3.42	21.02	21.02
C25H20	Tetraphenylmethane	93.90	2.91	11.11	3.78	20.75	23.50	41.17	41.17
C26H18	9,9'-Bi-9H-fluorene	95.40	5.98	7.79	3.74	14.50	27.05	13.55	13.55
C26H22	1,1,1,2-Tetraphenylethane	87.30	2.47	11.54	7.37	20.51	23.27	44.14	44.14
C26H22	1,1,2,2-Tetraphenylethane	85.40	0.52	8.99	7.07	15.13	16.11	27.95	27.95
C26H26	Pentacyclo hexacosa nonane	78.00	-14.09	-5.81	-5.95	11.62	12.23	28.21	28.21
C26H38	2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane	-33.30	2.91	8.10	0.09	14.55	32.25	91.20	91.20
C26H54	11-n-butyl docosane	-141.80	2.57	6.92	7.16	-6.04	-34.99	17.45	17.45
C26H54	5-n-butyl docosane	-140.40	1.27	5.52	5.73	-7.44	-36.35	16.06	16.06
C28H22	9,9'-Dimethyl-9,9'-bifluorene	94.30	-0.44	2.90	-4.09	15.63	34.08	35.53	35.53
C28H38	1,1-Diphenyl-1,1-bicyclooctyl	16.60	-6.01	-1.35	5.21	5.96	-1.64	73.04	73.04
C31H64	11-Decyl heneicosane	-167.30	1.24	6.83	6.63	-8.50	-44.61	18.55	18.55
C32H50	2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) oc	-60.60	1.35	11.94	6.63	18.02	33.80	121.62	121.62
C32H66	Dotriacontane	-166.50	-4.51	0.38	-0.95	-14.76	-56.77	4.47	4.47
C34H54	4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane	-50.80	-15.22	-1.88	-6.62	2.58	13.32	107.21	107.21
C38H62	5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decane	-58.60	-24.39	-10.56	-11.06	-9.61	1.82	103.58	103.58
C38H62	5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane	-58.60	-21.23	-5.59	-5.27	-2.91	7.44	102.80	102.80
CN	Cyanide	104.00	-0.24	-1.86	4.94	24.00	10.37	25.27	25.27
CNH	Hydrogen cyanide	32.30	-2.45	0.94	-1.76	0.64	-1.31	3.00	3.00
CNH	Hydrogen isocyanide	46.40	-7.72	0.16	-3.95	10.19	2.42	21.47	21.47
CNH4	CH2-NH2, cation	178.00	3.13	4.95	-5.71	7.32	-1.76	8.76	8.76
CNH4	CH3-NH.	37.00	-1.83	0.50	2.43	-9.76	-2.90	-4.31	-4.31
CNH4	CH3NH, anion	30.50	0.83	7.38	9.75	-8.37	3.29	-6.40	-6.40
CNH5	Methylamine	-5.50	2.07	3.10	1.27	0.29	-1.91	-2.07	-2.07
C2NH3	Acetonitrile	17.70	0.51	2.81	4.06	5.56	1.55	1.50	1.50
C2NH3	Methyl isocyanide	39.08	-0.17	6.39	6.85	15.58	11.27	21.23	21.23
C2NH5	Ethyleneimine (Azirane)	30.20	2.09	-0.64	6.13	1.37	2.89	-5.15	-5.15
C2NH6	Dimethyl nitrogen, anion	24.70	-0.55	6.16	0.67	-16.89	-2.38	-16.20	-16.20
C2NH7	Dimethylamine	-4.43	0.19	1.35	0.60	-3.50	-1.23	-2.24	-2.24
C2NH7	Ethylamine	-11.40	0.06	0.23	-0.32	-1.16	-3.78	-1.88	-1.88
C3NH3	Acrylonitrile	44.10	-0.35	1.89	2.56	6.02	0.82	-0.30	-0.30
C3NH5	Ethyl cyanide	12.10	1.52	3.92	4.72	6.41	0.88	1.62	1.62
C3NH7	Cyclopropylamine	18.42	-0.34	-3.99	0.30	0.23	0.09	-3.07	-3.07
C3NH9	Isopropylamine	-20.00	2.41	1.69	0.71	1.22	0.71	3.61	3.61
C3NH9	n-Propylamine	-16.80	0.58	1.08	0.07	-1.12	-5.33	-1.47	-1.47
C3NH9	Trimethylamine	-5.67	-0.52	1.23	-0.03	-5.25	3.91	2.84	2.84
C4NH5	(E)-2-Butenenitrile	33.63	-0.54	1.52	4.04	6.54	1.45	0.18	0.18
C4NH5	(Z)-2-Butenenitrile	32.03	1.18	3.23	5.54	8.69	3.55	2.06	2.06
C4NH5	3-Butenenitrile	37.70	-0.03	1.66	3.75	6.60	0.55	1.50	1.50
C4NH5	Pyrrole	25.90	0.56	-0.15	-2.92	1.15	13.92	6.48	6.48
C4NH7	Butanenitrile	7.45	0.99	3.31	4.22	5.62	-1.37	1.42	1.42
C4NH7	Isobutane nitrile	5.60	2.37	4.40	4.59	7.74	2.81	5.65	5.65
C4NH9	Pyrrolidine	-0.80	-4.76	-7.13	-7.22	-11.26	-9.69	-15.09	-15.09
C4NH11	2-Butylamine	-25.40	3.57	3.16	1.54	2.13	-0.22	4.99	4.99
C4NH11	2-Methyl-1-propylamine	-23.57	4.32	4.58	2.02	2.05	-1.40	4.30	4.30
C4NH11	N-Butylamine	-22.70	3.56	4.34	2.46	0.74	-4.51	-0.39	-0.39
C4NH11	t-Butylamine	-28.90	4.70	2.80	0.46	3.64	7.51	13.38	13.38
C5NH5	Pyridine	34.60	-2.86	-0.67	-4.17	-4.30	-2.63	-5.86	-5.86
C5NH7	N-Methyl pyrrole	24.60	1.14	0.37	0.85	1.21	19.71	7.61	7.61
C5NH9	1,2,3,6-Tetrahydropyridine	7.10	3.68	0.75	1.74	-0.14	-0.27	-1.02	-1.02
C5NH9	2-Cyanobutane	0.58	2.80	5.08	5.33	7.98	1.76	7.23	7.23
C5NH9	Butyl cyanide	2.65	0.86	3.18	4.04	5.02	-3.41	1.47	1.47
C5NH9	t-Butylnitrile	-0.79	2.26	3.59	2.55	8.52	6.30	13.26	13.26
C5NH11	Cyclopentylamine	-13.11	0.30	-1.76	-4.81	-4.75	-9.64	-9.44	-9.44
C5NH11	Piperidine	-11.30	-2.54	-4.84	-5.26	-7.54	-10.55	-7.31	-7.31
C5NH13	N-Methyl-n-butylamine	-25.90	5.79	6.92	6.25	1.34	0.39	4.17	4.17
C6NH7	1-Cyclopentenecarbonitrile	37.38	-3.02	-2.78	-3.03	-0.20	-4.63	-8.84	-8.84
C6NH7	2-Cyclopentenecarbonitrile	33.90	3.44	3.28	3.11	6.38	1.98	0.98	0.98
C6NH7	2-Methyl pyridine	23.65	-1.93	-0.48	-2.74	-2.57	1.96	-3.99	-3.99
C6NH7	3-Methyl pyridine	24.76	-2.69	-0.37	-3.82	-3.98	-0.76	-4.37	-4.37
C6NH7	4-Methyl pyridine	24.80	-3.51	-1.78	-4.06	-4.10	-0.72	-4.03	-4.03
C6NH7	Aniline	20.80	0.60	1.34	-4.46	4.88	0.61	5.05	5.05
C6NH9	2,5-Dimethyl-1H-pyrrole	9.50	-1.96	-4.02	-5.92	-2.71	13.77	0.61	0.61
C6NH9	Cyclopentanecarbonitrile	11.70	-1.01	-1.06	-1.35	1.29	-8.15	-6.26	-6.26
C6NH13	2-Methylpiperidine	-20.19	4.13	1.77	-1.29	-2.53	-3.05	-1.39	-1.39
C6NH13	Cyclohexamethylenimine	-10.80	-4.51	-7.29	-5.28	-8.90	-15.10	-6.93	-6.93
C6NH13	Cyclohexanamine	-25.07	4.63	2.74	-0.84	0.37	-6.88	-0.75	-0.75
C6NH15	Di-n-propylamine	-27.84	1.72	2.80	2.31	-2.47	-3.78	0.60	0.60
C6NH15	Diiospropylamine	-32.58	1.97	0.21	1.98	-0.61	6.80	12.27	12.27
C6NH15	Triethylamine	-22.06	1.00	-0.95	3.30	-6.66	3.71	7.26	7.26
C7NH5	Phenyl cyanide	51.50	2.03	3.77	2.97	6.89	1.79	0.38	0.38
C7NH9	1-Cyclohexenecarbonitrile	24.27	0.84	0.85	0.83	5.05	-3.94	-3.27	-3.27
C7NH9	2,6-Dimethylpyridine	13.42	-1.76	-1.14	-1.95	-1.48	6.03	-2.78	-2.78
C7NH9	2-Cyclohexenecarbonitrile	26.22	2.27	1.99	1.94	6.83	-2.32	0.33	0.33
C7NH9	Benzylamine	20.98	0.12	-0.12	-1.15	-1.12	-3.86	-1.54	-1.54
C7NH9	m-Toluidine	14.60	-3.29	-3.92	-7.69	-2.69	-1.68	-0.51	-0.51
C7NH9	N-Methylaniline	20.10	1.93	2.33	0.50	0.98	4.03	4.43	4.43
C7NH9	o-Toluidine	12.70	0.46	0.85	-4.68	0.39	0.42	3.37	3.37
C7NH9	p-Toluidine	9.99	2.33	2.48	-2.68	1.96	2.87	3.74	3.74
C7NH11	Cyanocyclohexane	-0.90	3.89	3.95	2.76	6.83	-5.13	2.63	2.63
C7NH11	Cyclohexanecarbonitrile	-0.85	3.84	3.90	2.71	6.78	-5.18	2.58	2.58
C7NH13	Hexahydro-1H-pyrrolizine	-0.93	-7.78	-13.01	-13.98	-18.91	-9.69	-19.18	-19.18
C7NH13	n-Heptanenitrile	-7.40	0.71	3.26	4.11	4.22	-7.07	2.08	2.08
C7NH17	Isopropylbutylamine	-39.44	5.67	5.59	6.01	2.49	3.29	10.53	10.53
C8NH11	1-Norbornylcyanide	17.98	2.58	1.12	-5.05	4.69	0.51	6.27	6.27
C8NH11	1-Norbornylisocyanide	39.60	-3.35	-1.76	-6.65	11.10	8.71	23.46	23.46
C8NH11	5-Ethyl-2-methyl-pyridine	8.34	0.15	2.20	-0.65	-0.44	3.89	0.17	0.17
C8NH11	N,N-Dimethyl aniline	24.02	-0.81	0.03	-0.16	-4.09	6.99	9.39	9.39
C8NH11	N-Ethyl aniline	13.40	0.92	0.76	0.79	0.38	4.17	6.10	6.10
C8NH15	3-Azabicyclo[3.2.2]nonane	-10.44	-2.09	-7.38	-8.69	-7.85	-16.05	-3.44	-3.44
C8NH15	n-Heptyl cyanide	-12.10	0.29	2.96	3.81	3.49	-9.23	2.05	2.05
C8NH17	N-(2-Methylpropylidene)-butylamine	-21.80	0.73	4.72	4.18	-0.12	-0.64	6.57	6.57
C8NH19	2-Methyl-N-(2-methylpropyl)-1-propanamine	-43.21	6.11	6.67	5.37	2.61	2.12	14.77	14.77
C8NH19	Di-sec-butylamine	-43.88	3.69	2.79	5.17	1.38	6.61	17.26	17.26
C8NH19	Dibutylamine	-40.89	4.83	6.00	5.45	-0.25	-4.36	4.26	4.26
C8NH19	N-(2-Methylpropyl)-1-butanamine	-41.80	5.42	6.30	5.06	1.10	-1.27	8.94	8.94
C8NH19	n-Octylamine	-41.46	1.92	3.08	1.25	-2.23	-13.18	-0.52	-0.52
C9NH7	Isoquinoline	48.90	-0.31	1.16	-3.71	-1.83	1.15	-3.74	-3.74
C9NH7	Quinoline	47.92	1.77	2.78	-2.08	-0.49	4.16	-3.30	-3.30
C9NH9	2,6-Dimethylbenzonitrile	34.94	-1.63	-0.13	0.93	6.92	4.71	5.59	5.59
C9NH11	(1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri	36.20	-1.90	-3.43	-8.50	3.05	-5.79	3.49	3.49
C9NH11	(1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri	36.60	-2.49	-4.01	-8.78	2.86	-6.13	3.46	3.46
C9NH11	1,2,3,4-Tetrahydroquinoline	19.60	-2.80	-4.86	-8.67	-5.97	-4.40	-5.52	-5.52
C9NH11	5,6,7,8-Tetrahydroquinoline	16.96	-4.14	-3.89	-7.91	-6.31	-5.87	-10.02	-10.02
C9NH13	N,N-Dimethyl m-toluidine	17.40	-4.10	-3.83	-3.03	-6.74	6.15	8.75	8.75
C9NH13	N,N-Dimethyl p-toluidine	16.50	-2.16	-1.39	-1.92	-5.84	6.93	8.84	8.84
C9NH13	N-Ethyl m-toluidine	7.29	-2.99	-3.70	-2.48	-2.80	2.83	4.45	4.45
C9NH17	cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine	-15.90	-5.00	-10.94	-12.20	-15.87	-2.00	-10.01	-10.01
C9NH17	Decahydro trans-quinoline	-26.99	-0.37	-4.47	-6.71	-5.70	-12.06	0.11	0.11
C9NH19	2,2,6,6-Tetramethyl piperidine	-38.22	1.78	-3.87	-5.46	-2.30	8.62	24.23	24.23
C10NH9	2-Methyl-quinoline	38.03	1.64	1.79	-1.64	0.25	7.87	-2.36	-2.36
C10NH9	4-Methyl-quinoline	38.74	1.03	2.01	-1.88	0.17	6.34	0.18	0.18
C10NH9	6-Methyl-quinoline	38.48	1.48	2.13	-2.18	-0.55	5.83	-1.56	-1.56
C10NH9	8-Methyl-quinoline	40.08	0.40	1.53	-3.34	-0.75	4.88	-2.02	-2.02
C10NH11	2,4,6-Trimethyl-benzonitrile	25.43	-2.47	-1.70	0.81	6.95	6.46	7.56	7.56
C10NH11	2,4,6-Trimethylphenyl isocyanide	56.60	-15.26	-10.44	-9.95	4.15	5.95	15.00	15.00
C10NH15	N,N-Diethyl aniline	14.80	-5.47	-5.38	-2.46	-6.26	4.85	5.92	5.92
C10NH19	n-Nonyl cyanide	-21.90	-0.10	2.77	3.63	2.43	-13.15	2.41	2.41
C11NH11	2,6-Dimethyl quinoline	28.90	1.12	1.05	-2.02	-0.10	9.24	-0.93	-0.93
C11NH11	2,7-Dimethyl quinoline	29.11	0.68	0.35	-2.27	-0.33	9.12	-1.10	-1.10
C11NH15	1-Adamantyl cyanide	-1.80	2.60	-1.96	-11.32	4.17	-7.10	13.17	13.17
C11NH15	1-Adamantyl isocyanide	17.48	-0.82	-2.71	-9.47	13.53	6.71	32.52	32.52
C11NH17	2-Methyl-6-t-butylaniline	-10.70	4.32	4.19	-1.07	6.55	10.83	30.37	30.37
C11NH21	n-Undecanenitrile	-27.10	0.00	2.97	3.84	2.20	-14.80	2.88	2.88
C12NH9	Carbazole	50.10	5.97	3.23	-2.46	4.89	17.66	4.06	4.06
C12NH11	2-Biphenylamine	44.08	-0.43	0.54	-5.72	2.86	2.07	3.70	3.70
C12NH11	Biphenylamine	48.20	2.12	1.40	-2.07	3.02	8.20	7.83	7.83
C12NH23	2-n-Butyl-2-methylhexanenitrile	-31.84	0.34	3.61	4.29	5.59	-4.72	24.55	24.55
C13NH9	6,7-Benzoquinoline	58.20	5.96	6.61	0.12	2.76	9.67	2.29	2.29
C13NH9	a-Benzoquinoline	59.85	4.11	4.52	-1.99	2.55	8.27	-0.03	-0.03
C13NH9	Acridine	65.46	6.24	5.45	-0.01	3.77	11.55	-1.27	-1.27
C13NH9	Benzo[f]quinoline	55.90	8.66	8.80	2.80	6.03	13.11	5.49	5.49
C13NH9	Phenanthridine	57.48	6.68	7.33	0.84	3.48	10.39	3.01	3.01
C13NH11	N-Methylcarbazole	47.60	8.13	6.18	2.99	5.13	25.03	8.41	8.41
C13NH15	1,2,3,4-Tetrahydro-N-methylcarbazole	22.30	3.47	0.20	-3.12	-0.21	16.12	0.55	0.55
C14NH13	9-Ethyl-9H-carbazole	40.56	7.32	5.35	3.45	6.08	25.87	10.46	10.46
C14NH27	Tetradecanenitrile	-41.78	-0.63	2.64	3.54	0.58	-20.70	3.39	3.39
C16NH35	Dioctylamine	-76.53	-0.35	1.61	1.14	-8.09	-23.63	2.04	2.04
C18NH15	Triphenylamine	78.10	1.30	1.88	-2.30	6.17	20.08	15.65	15.65
C24NH51	Trioctylamine	-114.00	0.26	4.35	4.96	-10.73	-25.62	14.59	14.59
CN2H2	Diazomethane	71.00	-15.03	-12.98	-11.93	-10.00	-8.40	-3.77	-3.77
CN2H2	N=N-CH2-	79.00	14.87	17.14	22.22	12.65	7.80	-6.62	-6.62
CN2H6	Methylhydrazine	22.60	-8.16	-8.54	-1.35	-4.72	-5.29	-8.25	-8.25
C2N2	Cyanogen	73.80	-2.31	0.36	-0.57	3.64	-5.90	-7.25	-7.25
C2N2H8	1,1-Dimethylhydrazine	20.00	-7.18	-7.50	-1.80	-4.93	3.96	-1.91	-1.91
C2N2H8	1,2-Dimethylhydrazine	22.00	-8.47	-8.83	-1.43	-6.46	-0.51	-7.02	-7.02
C2N2H8	Ethylenediamine	-4.10	1.00	-0.49	-1.27	-2.15	-9.14	-1.78	-1.78
C3N2H4	1H-Pyrazole	42.90	1.89	-0.07	-0.05	5.87	22.59	2.42	2.42
C3N2H4	Imidazole	31.76	1.46	2.27	-3.81	-0.51	19.02	1.43	1.43
C3N2H10	1,2-Propanediamine	-12.81	1.50	-0.33	-1.79	-0.50	-6.29	2.17	2.17
C4N2	Dicyanoacetylene	126.50	0.11	1.67	-3.95	1.50	-6.77	-15.16	-15.16
C4N2H2	Fumaronitrile	81.30	-3.72	-1.55	0.00	4.63	-5.34	-6.62	-6.62
C4N2H4	1,3-Diazine	47.00	-6.80	-1.88	-8.04	-9.10	-3.16	-12.10	-12.10
C4N2H4	Pyrazine	46.90	-2.55	0.65	-6.25	-7.65	-2.75	-9.22	-9.22
C4N2H4	Pyridazine	66.50	-13.35	-11.32	-15.94	-10.58	-11.25	-22.96	-22.96
C4N2H4	Succinonitrile	50.11	-1.37	0.76	3.07	7.13	-4.90	-1.28	-1.28
C4N2H6	2-Methyl-1H-imidazole	21.50	2.26	1.95	-3.24	-0.31	21.25	-0.02	-0.02
C4N2H8	(Dimethylamino) acetonitrile	27.34	0.88	2.29	2.43	-0.39	4.93	4.17	4.17
C4N2H8	1,4,5,6-Tetrahydropyrimidine	13.20	-0.82	0.12	-2.74	-3.58	-0.79	-4.27	-4.27
C4N2H10	Piperazine	6.00	-0.79	-4.63	-5.47	-9.97	-8.53	-8.89	-8.89
C5N2H6	2-Aminopyridine	28.23	-0.05	2.34	-5.92	1.14	5.32	0.57	0.57
C5N2H6	3-Aminopyridine	34.46	-3.04	-1.79	-10.39	-6.35	-4.46	-5.23	-5.23
C5N2H6	4-Aminopyridine	31.05	-3.20	-1.61	-9.43	0.01	-1.60	0.40	0.40
C5N2H6	Dimethyl propanedinitrile	47.12	-1.95	-0.35	-1.37	7.49	0.27	5.65	5.65
C5N2H8	2-Ethyl-1H-imidazole	16.30	2.51	2.63	-2.91	0.10	20.17	0.26	0.26
C5N2H10	Diethylcyanamide	15.20	3.86	5.76	4.54	7.79	10.25	14.17	14.17
C5N2H12	Butylmethyldiazene	18.86	-5.19	-1.43	1.35	-8.11	-3.41	-13.19	-13.19
C5N2H12	Butylmethyldiazine	18.90	-3.97	-0.24	3.13	-7.11	-1.95	-12.46	-12.46
C5N2H14	N,N-Dimethyl-1,3-propanediamine	-8.29	1.70	2.02	0.87	-5.82	-0.93	3.46	3.46
C6N2H4	2-Cyanopyridine	67.09	0.38	2.14	-2.07	-0.14	0.77	-6.88	-6.88
C6N2H4	3-Cyanopyridine	66.42	-2.48	0.24	-3.45	-0.17	-2.56	-6.79	-6.79
C6N2H4	4-Cyanopyridine	67.76	-2.86	-0.54	-3.97	-1.12	-2.99	-6.94	-6.94
C6N2H8	2,3-Dimethyl pyrazine	30.11	-4.24	-1.63	-6.94	-9.38	3.46	-8.36	-8.36
C6N2H8	Hexanedinitrile	35.70	0.36	3.24	6.12	9.53	-5.33	2.82	2.82
C6N2H8	Phenylhydrazine	48.49	-4.84	-6.64	-3.10	-0.87	-1.90	-3.31	-3.31
C6N2H12	3(Dimethylamino) propanenitrile	21.60	-5.65	-3.81	-2.19	-5.75	-4.38	0.52	0.52
C6N2H12	Tetramethyldiazetine	35.90	9.18	3.62	1.22	-1.53	21.38	-2.25	-2.25
C6N2H12	Triethylenediamine	11.50	-0.66	-6.38	-8.30	-8.84	9.26	7.84	7.84
C6N2H14	1,2-Diisopropyldiazene	8.60	-1.87	-0.56	0.97	-2.75	4.35	-4.86	-4.86
C6N2H14	Dipropyldiazene	12.40	-4.16	-0.57	2.28	-6.81	-6.16	-13.32	-13.32
C7N2H6	1H-Benzimidazole	43.43	8.07	7.68	-0.24	4.24	23.55	2.32	2.32
C7N2H6	1H-Indazole	58.08	4.99	2.00	0.27	7.52	24.13	0.22	0.22
C7N2H10	1-Methyl-1-phenylhydrazine	50.38	-4.56	-6.67	-2.69	-2.07	6.98	4.10	4.10
C7N2H10	t-Butylmalononitrile	30.29	3.39	4.86	3.94	15.18	7.16	22.23	22.23
C7N2H10	Trimethyl pyrazine	17.80	-3.01	-0.38	-6.02	-6.33	6.56	-7.26	-7.26
C7N2H12	1-Piperidineacetonitrile	19.80	3.11	1.75	0.03	-1.33	-1.02	-0.19	-0.19
C7N2H14	3,3,5,5-Tetramethyl-1-pyrazoline	9.40	-4.14	-6.73	-11.23	-5.96	8.43	-4.19	-4.19
C8N2H4	m-Dicyanobenzene	86.69	-0.46	1.81	0.89	8.16	-0.65	-2.93	-2.93
C8N2H4	o-Dicyanobenzene	87.83	-0.01	2.29	0.90	8.72	-0.25	-2.57	-2.57
C8N2H4	p-Dicyanobenzene	85.64	0.39	2.73	1.96	9.09	0.40	-1.76	-1.76
C8N2H6	Phthalazine	78.85	-9.44	-7.71	-13.67	-6.71	-6.20	-19.90	-19.90
C8N2H6	Quinazoline	58.10	-0.09	3.74	-4.14	-3.70	4.95	-7.87	-7.87
C8N2H6	Quinoxaline	57.43	5.65	7.36	-1.02	-1.37	8.02	-4.78	-4.78
C8N2H12	n-Pentylmalonodinitrile	32.45	-1.09	1.52	1.77	6.21	-9.32	1.77	1.77
C8N2H12	Tetramethylbutanedinitrile	24.05	1.35	3.52	1.99	16.25	11.45	32.70	32.70
C8N2H12	Tetramethylpyrazine	13.10	-6.39	-3.90	-8.89	-10.52	5.36	-8.97	-8.97
C8N2H14	1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene	22.08	-7.34	-11.05	-19.54	-7.94	-1.89	-8.35	-8.35
C8N2H16	3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazin	10.00	-12.08	-13.82	-19.51	-9.38	-3.15	-3.27	-3.27
C8N2H18	Di-n-butyldiazene	2.19	-3.78	-0.15	2.57	-7.40	-6.09	-12.51	-12.51
C8N2H18	Di-tert-butyldiazene	-8.70	2.64	2.35	1.61	3.61	19.24	13.63	13.63
C8N2H20	1,2-Dibutylhydrazine	-14.20	-4.62	-5.98	2.32	-4.28	-5.50	-0.13	-0.13
C9N2H8	3-Quinolinamine	49.81	-0.44	-0.50	-10.23	-4.61	0.36	-4.67	-4.67
C9N2H8	5-Quinolinamine	50.33	-1.52	-1.01	-10.09	0.09	2.30	1.13	1.13
C9N2H8	6-Quinolinamine	49.26	-1.13	-1.31	-10.39	-4.10	1.23	-4.09	-4.09
C9N2H8	8-Quinolinamine	44.84	1.85	3.18	-7.42	3.86	4.87	3.54	3.54
C9N2H18	2-(Diethylamino)-pentanenitrile	-1.10	1.65	3.38	4.73	1.79	6.67	15.15	15.15
C10N2H8	2,2-Bipyridyl	69.10	-2.65	-0.93	-8.15	-6.58	2.68	-8.46	-8.46
C10N2H8	2,4-Bipyridyl	67.93	-1.33	0.82	-5.97	-5.67	2.92	-4.05	-4.05
C10N2H8	4,4'-Bipyridine	70.05	-6.05	-2.95	-9.72	-7.94	-2.10	-8.97	-8.97
C10N2H10	2,3-Dimethyl quinoxaline	41.32	2.62	3.87	-2.47	-2.46	12.66	-4.98	-4.98
C10N2H12	alpha N,N-dimethylamino phenylacetonitrile	52.66	-5.76	-4.30	-3.01	-4.47	2.39	6.20	6.20
C10N2H16	Ethyl(1,1-dimethylpropyl)malonodinitrile	14.64	5.79	8.95	6.15	19.89	13.19	41.93	41.93
C10N2H16	Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile	15.31	2.90	6.44	4.18	17.60	11.30	39.70	39.70
C10N2H16	Methyl(1,1,2-trimethylpropyl)malonodinitrile	18.96	3.52	6.13	4.04	18.34	14.18	47.29	47.29
C12N2H8	Phenazine	80.90	5.32	4.74	-3.88	-2.15	11.91	-9.27	-9.27
C12N2H8	Phenazone	89.90	-3.66	-3.85	-12.70	-5.33	0.15	-17.38	-17.38
C12N2H10	cis-Azobenzene	107.70	-17.67	-15.75	-21.17	-14.84	-12.41	-24.31	-24.31
C12N2H10	Diphenyl diazene	96.90	-1.56	-0.99	-2.94	-6.35	2.99	-15.40	-15.40
C12N2H12	4,4'-Dimethyl-2,2'-bipyridine	50.02	-4.19	-3.35	-8.29	-6.59	6.15	-4.95	-4.95
C12N2H20	1,(1-Piperidinyl) cyclohexanecarbonitrile	0.84	4.06	0.10	-3.91	1.60	0.91	16.78	16.78
C13N2H16	a-Phenyl-1-piperidineacetonitrile	45.43	3.13	1.72	-1.37	2.41	3.68	8.02	8.02
C18N2H12	2,2'-Biquinoline	101.80	0.78	0.38	-8.91	-4.14	11.72	-8.45	-8.45
C20N2H36	Tetraisobutylsuccinonitrile	-26.70	-6.48	1.96	6.58	13.27	6.02	76.40	76.40
C3N3H3	1,3,5-Triazine	53.98	-4.53	5.10	-4.37	-7.85	3.96	-14.04	-14.04
C5N3H	Ethylenetricarbonitrile	124.40	-7.62	-5.07	-5.19	2.39	-11.15	-14.00	-14.00
C5N3H3	1,1,1-Ethanetricarbonitrile	100.97	-6.19	-4.71	-7.21	3.36	-8.24	-4.84	-4.84
C9N3H3	1,3,5-Tricyanobenzene	121.80	-0.99	1.79	0.36	10.77	-1.75	-5.03	-5.03
C11N3H7	1,1,1-Tricyano-2-phenyl ethane	129.24	-4.59	-2.94	-5.54	7.67	-6.03	1.11	1.11
C15N3H11	2,2',6',2'-Terpyridine	94.30	6.50	8.34	-3.50	0.44	16.28	-5.81	-5.81
CN4H2	1-H Tetrazole	76.60	-1.55	3.78	-1.03	9.59	32.98	-22.83	-22.83
CN4H2	2-H-Tetrazole	79.95	-3.60	-0.04	-2.32	8.40	33.27	-21.90	-21.90
C6N4	Tetracyanoethylene	168.50	-10.47	-7.76	-9.71	0.55	-16.21	-20.58	-20.58
C6N4H12	1,3,5,7-Tetraazaadamantane	47.60	-16.19	-19.63	-21.97	-23.57	19.48	3.76	3.76
C3N6H6	Melamine	12.40	20.07	30.09	4.57	12.29	52.25	13.10	13.10
CO	Carbon monoxide	-26.42	8.11	12.70	12.55	6.66	20.72	20.49	20.49
CHO	HCO, cation	199.00	-16.64	-16.52	-21.84	-22.11	-11.52	-14.14	-14.14
CHO	HCO	10.40	-12.94	-13.98	-15.31	-19.68	-11.38	-10.76	-10.76
CH2O	Formaldehyde	-25.95	0.41	5.25	-3.56	-8.15	-5.56	-6.95	-6.95
CH3O	CH2OH, cation	168.00	-0.28	-0.40	-5.65	-1.73	-6.71	-12.46	-12.46
CH3O	Methoxy, radical	-0.50	-2.10	1.41	-4.57	-9.99	-8.79	-5.35	-5.35
CH3O	Methoxy, anion	-36.00	4.03	2.01	6.58	-1.96	-2.52	-3.77	-3.77
CH4O	Methanol	-48.10	-0.84	-0.24	-2.03	-3.80	-8.95	-9.28	-9.28
C2H2O	Ketene	-11.40	-7.37	-7.09	1.05	2.17	5.71	4.57	4.57
C2H4O	Acetaldehyde	-39.73	-1.40	1.54	-1.26	-4.50	-1.87	-2.58	-2.58
C2H4O	Ethylene oxide	-12.58	1.32	2.52	7.80	4.42	3.59	-2.99	-2.99
C2H5O	Ethoxy, anion	-47.50	3.33	1.22	9.86	2.71	1.98	2.16	2.16
C2H6O	Dimethyl ether	-43.99	-1.01	-1.79	-1.12	-4.36	-9.22	-7.27	-7.27
C2H6O	Ethanol	-56.20	0.33	1.31	0.40	-0.69	-6.50	-6.83	-6.83
C3H6O	Acetone	-51.99	-3.48	-2.45	-0.72	-1.37	2.75	2.54	2.54
C3H6O	Propanal	-45.50	-0.45	3.02	-0.27	-3.70	-2.83	-1.92	-1.92
C3H6O	Trimethylene oxide	-19.25	-6.12	-9.83	-6.28	-7.51	-6.35	-17.96	-17.96
C3H8O	Isopropanol	-65.10	-2.07	-2.06	-1.67	-0.70	-4.49	-0.02	-0.02
C3H8O	Methyl ethyl ether	-51.70	-0.24	-0.50	1.09	-1.28	-7.14	-4.97	-4.97
C3H8O	Propanol	-61.20	-0.99	-0.23	-1.39	-2.46	-9.39	-6.36	-6.36
C4H4O	Acetyl acetylene	15.60	0.86	0.39	-8.78	-6.77	0.63	-3.26	-3.26
C4H4O	Furan	-8.30	2.64	0.00	1.32	4.21	11.20	-0.37	-0.37
C4H6O	2,3-Dihydrofuran	-17.27	-7.82	-10.01	-8.33	-7.60	-7.48	-12.64	-12.64
C4H6O	Crotonaldehyde	-24.00	-1.40	1.16	-1.08	-4.35	-2.50	-3.87	-3.87
C4H6O	Divinyl ether	-3.27	-3.80	-4.01	1.00	2.48	4.53	1.22	1.22
C4H8O	Butanal	-48.90	-1.91	1.46	-1.86	-5.71	-6.27	-3.29	-3.29
C4H8O	Isobutanal	-51.60	0.47	4.01	-0.84	-3.21	-1.51	0.99	0.99
C4H8O	Methyl ethyl ketone	-57.10	-2.31	-0.37	-0.26	-0.40	1.89	2.99	2.99
C4H8O	Tetrahydrofuran	-44.02	-4.95	-7.35	-6.25	-7.36	-14.44	-15.33	-15.33
C4H10O	Diethyl ether	-60.30	1.44	1.78	4.21	2.80	-4.12	-1.76	-1.76
C4H10O	t-Butanol	-74.70	-0.04	-0.41	-0.65	3.37	3.04	10.36	10.36
C5H8O	2,3-Dihydro-5-methyl-furan	-31.10	-4.84	-6.77	-3.74	-2.57	-0.50	-8.83	-8.83
C5H8O	2-Ethylacrolein	-31.40	3.26	6.99	1.34	-0.17	1.44	3.37	3.37
C5H8O	3,4-Dihydro-2H-pyran	-27.00	-7.54	-9.81	-7.69	-6.37	-11.22	-12.42	-12.42
C5H8O	3-Penten-2-one	-32.60	-7.81	-6.67	-4.75	-4.61	-1.47	-2.28	-2.28
C5H8O	Cyclopentanone	-46.03	-7.60	-7.89	-8.09	-9.20	-9.29	-11.07	-11.07
C5H10O	Diethyl ketone	-61.60	-1.70	1.26	-0.35	0.01	0.43	2.92	2.92
C5H10O	Tetrahydropyran	-53.40	-2.60	-4.97	-4.27	-4.08	-13.74	-8.72	-8.72
C5H12O	t-Butyl methyl ether	-67.80	-0.39	-1.97	0.20	3.58	2.89	13.16	13.16
C6H5O	Phenoxy, anion	-40.50	-10.36	-10.62	0.61	-3.69	-0.55	-1.81	-1.81
C6H6O	Phenol	-23.04	0.88	1.87	0.01	1.29	0.71	-3.72	-3.72
C6H10O	4-Methyl-3-penten-2-one	-42.60	-7.75	-8.66	-2.22	-2.02	1.72	5.02	5.02
C6H10O	Cyclohexanone	-54.04	-5.50	-5.79	-6.57	-6.19	-9.38	-6.16	-6.16
C6H12O	Methyl neopentyl ketone	-76.60	6.46	8.66	5.61	9.14	15.05	25.73	25.73
C6H14O	Di-isopropyl ether	-76.30	0.17	-0.78	4.25	6.49	4.23	13.81	13.81
C7H6O	Benzaldehyde	-8.80	2.68	5.84	-0.27	-1.93	-0.21	-0.86	-0.86
C7H8O	Anisole	-17.30	0.23	0.37	1.92	2.66	1.36	-0.46	-0.46
C7H8O	m-Cresol	-31.94	-0.34	-0.10	-0.56	0.85	2.02	-2.33	-2.33
C7H8O	o-Cresol	-30.67	-0.11	1.52	-1.13	0.96	1.57	-2.63	-2.63
C7H8O	p-Cresol	-29.94	-1.32	-0.23	-2.28	-1.06	0.05	-4.71	-4.71
C7H10O	2-Methyl-5-hexen-3-yn-2-ol	11.00	-4.01	-5.66	-11.06	-4.10	-2.75	-5.75	-5.75
C7H10O	2-Norbornanone	-40.80	0.52	-0.91	-7.14	-2.38	1.68	3.41	3.41
C7H10O	cis-2,3-Epoxybicyclo[2.2.1]heptane	-12.90	10.78	9.14	7.94	13.74	17.46	15.70	15.70
C7H10O	Norbornan-7-one	-32.00	-5.40	-6.86	-13.02	-8.81	-4.56	-5.68	-5.68
C7H12O	1-Methoxy cyclohexene	-38.47	-6.82	-8.68	-6.69	-5.26	-11.35	-10.67	-10.67
C7H12O	Bicyclo[2.2.1]heptan-7-ol	-52.00	-0.53	-2.53	-9.91	-3.90	-7.80	0.84	0.84
C7H12O	cis-1,2-Epoxycycloheptane	-36.40	4.48	2.75	9.86	7.58	2.55	0.74	0.74
C7H12O	Cycloheptanone	-59.30	-1.32	-1.79	-0.95	-0.90	-6.28	-0.23	-0.23
C7H14O	2,4-Dimethyl 3-pentanone	-74.40	0.69	4.54	0.47	2.99	5.37	11.30	11.30
C7H14O	2-Methyl cis-cyclohexanol	-71.87	-4.46	-5.78	-7.61	-5.21	-15.37	-1.89	-1.89
C7H14O	3,3-Dimethyl-2-pentanone	-72.60	-1.42	1.24	-1.29	1.21	6.26	21.19	21.19
C7H14O	4-Heptanone	-71.30	-2.85	-0.08	-1.01	-1.29	-3.77	3.48	3.48
C7H14O	Heptanal	-63.10	-3.02	0.67	-2.65	-7.79	-12.64	-3.27	-3.27
C7H14O	t-Butyl ethyl ketone	-75.00	0.78	4.15	0.19	3.27	7.84	20.41	20.41
C7H16O	n-Heptanol	-81.20	-0.10	1.22	0.32	-2.73	-15.76	-5.47	-5.47
C7H16O	t-Butyl isopropyl ether	-85.50	1.81	0.80	5.42	11.15	11.87	25.01	25.01
C8H6O	Benzofuran	3.30	6.53	4.79	4.55	8.60	17.40	0.47	0.47
C8H8O	1,3-Dihydro isobenzofuran	-7.20	-5.00	-7.58	-6.75	-6.01	-7.47	-13.25	-13.25
C8H8O	1-Phenylethenol	-11.00	1.84	2.87	3.19	6.40	6.32	5.85	5.85
C8H8O	2,3-Dihydro-benzofuran	-11.10	-3.76	-5.20	-4.92	-2.73	-0.84	-11.02	-11.02
C8H8O	Acetophenone	-20.70	1.01	2.90	1.26	2.93	5.59	7.16	7.16
C8H10O	2,3-Dimethyl phenol	-37.59	-2.11	-1.26	-2.99	-1.78	2.33	1.89	1.89
C8H10O	2,4-Dimethyl phenol	-38.95	-0.74	0.29	-1.77	-1.25	2.94	-0.53	-0.53
C8H10O	2,5-Dimethyl phenol	-38.70	-1.68	-1.14	-2.30	-1.64	2.61	-0.61	-0.61
C8H10O	2,6-Dimethyl phenol	-38.68	-0.50	1.10	-1.59	-0.13	3.59	1.04	1.04
C8H10O	2-Ethyl phenol	-34.71	-0.23	1.66	-0.69	1.63	0.16	-0.56	-0.56
C8H10O	3,4-Dimethyl phenol	-37.44	-1.99	-1.61	-2.79	-2.20	2.42	-0.55	-0.55
C8H10O	3,5-Dimethyl phenol	-38.63	-3.80	-4.37	-3.36	-1.78	1.16	-3.06	-3.06
C8H10O	3-Ethyl phenol	-34.94	-1.95	-0.91	-2.03	-0.80	-0.72	-4.16	-4.16
C8H10O	4-Ethyl phenol	-34.48	-1.58	0.02	-2.28	-1.22	-1.19	-4.97	-4.97
C8H10O	Benzyl alcohol	-22.60	-8.31	-8.22	-8.42	-8.43	-15.66	-11.47	-11.47
C8H10O	Ethoxybenzene	-24.30	-0.12	0.50	3.46	5.14	2.74	1.28	1.28
C8H10O	Phenetole	-26.30	1.00	1.41	4.45	5.77	4.85	4.35	4.35
C8H12O	1-Methylnorcamphor	-48.90	1.08	-0.76	-7.95	-0.97	5.35	8.07	8.07
C8H12O	Bicyclo[2.2.2]octanone	-52.20	-4.21	-6.16	-11.21	-5.68	-9.46	-1.16	-1.16
C8H12O	Bicyclo[3.2.1]octan-2-one	-52.00	-2.47	-4.15	-9.20	-4.47	-6.24	-0.07	-0.07
C8H12O	Bicyclo[3.2.1]octan-3-one	-52.90	-3.45	-6.01	-9.55	-4.62	-6.30	0.86	0.86
C8H12O	Bicyclo[3.2.1]octan-8-one	-46.20	-6.16	-7.84	-13.27	-8.60	-10.28	-6.41	-6.41
C8H12O	cis-Bicyclo[3.3.0]-octan-2-one	-55.00	-2.96	-5.21	-7.57	-7.14	-8.68	-8.96	-8.96
C8H12O	trans-Bicyclo[3.3.0]-octan-2-one	-49.40	4.23	2.06	-0.61	0.94	1.38	1.25	1.25
C8H14O	3-Oxabicyclo[3,2,2]nonane	-53.20	-1.75	-6.58	-7.63	-4.03	-17.08	-4.85	-4.85
C8H14O	6-Methyl-5-hepten-2-one	-60.10	-0.22	1.12	4.22	3.51	5.63	11.79	11.79
C8H14O	8-Oxatricyclo[3,2,1,0(1,5)]octane	6.40	23.77	21.53	32.46	43.32	36.81	43.88	43.88
C8H14O	Bicyclo(2.2.2)octan-2-ol	-68.00	-0.06	-3.45	-8.11	-2.09	-13.49	1.97	1.97
C8H14O	cis-1,2-Epoxycyclooctane	-39.50	6.86	5.01	14.73	10.24	3.73	5.19	5.19
C8H14O	Cyclooctanone	-65.05	-0.56	-0.62	2.46	0.57	-6.14	3.58	3.58
C8H16O	2,2,4-Trimethyl-3-pentanone	-80.86	0.98	4.97	-0.31	4.65	9.76	24.30	24.30
C8H16O	2-Octanone	-82.47	2.41	4.61	4.97	3.21	-0.23	9.62	9.62
C8H16O	3,3,4-Trimethyl pentan-2-one	-78.50	-0.21	2.60	-0.43	4.63	9.50	30.01	30.01
C8H16O	3-Octanone	-80.93	2.04	5.11	3.84	3.00	-0.91	8.08	8.08
C8H16O	4-Octanone	-83.49	4.30	7.22	6.22	5.51	1.60	10.95	10.95
C8H16O	Octanal	-69.77	-1.45	2.34	-0.97	-6.55	-12.83	-1.32	-1.32
C8H18O	1-Octanol	-85.30	-1.09	0.32	-0.57	-4.06	-18.52	-6.09	-6.09
C8H18O	1-Tert-butoxybutane	-86.28	0.69	0.03	3.40	6.99	2.32	17.12	17.12
C8H18O	2-(1,1-Dimethylethoxy)-butane	-90.82	2.43	2.06	6.54	11.20	11.04	27.64	27.64
C8H18O	Di-n-butyl ether	-79.80	0.71	1.23	3.58	0.89	-11.90	-1.16	-1.16
C8H18O	Di-sec-butyl ether	-86.30	0.32	0.52	5.66	6.78	1.68	17.31	17.31
C8H18O	sec-Butyl-tert-butyl ether	-88.00	1.62	1.03	3.73	9.08	6.42	22.68	22.68
C8H18O	tert-Butyl ether	-86.30	-2.21	-4.52	1.76	9.54	14.77	34.56	34.56
C8H18O	tert-Butyl isobutyl ether	-88.00	1.57	0.94	3.51	8.37	6.40	22.68	22.68
C9H10O	3,4-Dihydro-1H-2-benzopyran	-15.10	-7.88	-9.97	-9.50	-7.46	-12.79	-11.69	-11.69
C9H10O	3,4-Dihydro-2H-1-benzopyran	-19.70	-5.33	-6.24	-6.12	-2.63	-5.04	-9.11	-9.11
C9H10O	Benzyl methyl ketone	-22.62	-5.54	-4.25	-2.88	-1.93	0.54	1.89	1.89
C9H12O	2(-1-Methylethyl)-phenol	-41.90	1.10	2.82	0.68	3.73	3.53	4.80	4.80
C9H12O	2,4,6-Trimethyl phenol	-42.29	-6.15	-4.78	-7.17	-5.71	-0.29	-3.03	-3.03
C9H12O	3(-1-Methylethyl)-phenol	-41.90	-0.18	1.00	-0.96	1.53	2.36	2.28	2.28
C9H12O	4-(-1-Methylethyl)-phenol	-41.90	0.56	2.07	-0.81	1.49	2.28	1.89	1.89
C9H14O	2,6,6-Trimethyl-2-cyclohexen-1-one	-55.60	1.81	2.90	-2.07	4.68	8.16	15.69	15.69
C9H14O	Bicycle[3.3.1]nonan-9-one -check -3-one	-57.30	-3.29	-4.89	-7.89	-3.91	-10.30	-1.12	-1.12
C9H14O	cis Octahydro-2H-inden-2-one	-59.66	-3.20	-6.52	-6.78	-6.05	-11.17	-4.59	-4.59
C9H14O	trans Octahydro-2H-inden-2-one	-59.56	-3.57	-6.32	-8.29	-6.22	-9.63	-2.51	-2.51
C9H16O	Cyclononanone	-66.90	-3.28	-3.21	1.67	-1.99	-9.78	5.20	5.20
C9H18O	2,6-Dimethyl-4-heptanone	-85.49	0.06	1.83	1.11	2.80	2.12	15.81	15.81
C9H18O	2-Nonanone	-81.45	-3.72	-1.39	-1.03	-3.21	-8.07	3.16	3.16
C9H18O	3,3,4,4-Tetramethyl-2-pentanone	-83.10	-0.04	2.09	-1.16	6.19	13.53	45.54	45.54
C9H18O	5-Nonanone	-82.44	-1.79	1.29	0.21	-0.93	-6.27	5.18	5.18
C9H18O	Di-tert-butyl ketone	-82.65	0.28	3.65	-0.98	3.81	13.84	39.02	39.02
C9H20O	1-Nonanol	-89.76	-1.74	-0.22	-1.10	-5.04	-20.92	-6.35	-6.35
C9H20O	Amyl-t-butyl ether	-91.00	0.03	-0.75	3.14	5.08	0.51	17.15	17.15
C9H20O	Butyl 1,1-dimethylpropyl ether	-91.35	1.61	1.79	4.63	6.47	2.58	19.83	19.83
C10H10O	4-Phenyl-3-buten-2-one	-11.49	4.30	5.59	5.96	6.42	9.26	10.64	10.64
C10H14O	2-Adamantone	-55.10	-4.88	-8.54	-18.36	-8.03	-12.36	1.42	1.42
C10H14O	2-Isopropyl-4-methylphenol	-47.42	-2.67	-1.80	-2.26	-1.61	2.13	4.86	4.86
C10H14O	2-Isopropyl-5-methylphenol	-44.12	-6.59	-5.58	-6.62	-3.29	-1.89	-0.67	-0.67
C10H14O	2-Isopropyl-6-methylphenol	-45.42	-4.22	-2.61	-3.74	-2.15	1.07	4.85	4.85
C10H14O	2-Methyl-5-isopropylphenol	-46.42	-4.17	-2.29	-4.96	-2.65	-0.40	0.92	0.92
C10H14O	3-Isopropyl-2-methylphenol	-43.64	-5.28	-3.60	-5.76	-4.01	0.25	4.99	4.99
C10H14O	3-Methyl-2-isopropylphenol	-41.00	-8.61	-7.95	-6.74	-5.79	-2.06	4.49	4.49
C10H14O	3-Methyl-5-isopropylphenol	-50.22	-1.98	-1.60	-2.11	0.50	3.08	3.24	3.24
C10H14O	4-Isopropyl-2-methylphenol	-49.42	-0.73	1.46	-1.74	0.42	2.65	3.80	3.80
C10H14O	4-Isopropyl-3-methylphenol	-44.00	-4.08	-3.69	-3.74	-3.65	1.21	3.61	3.61
C10H14O	4-Methyl-3-isopropylphenol	-44.24	-3.50	-2.62	-3.31	-3.29	1.52	3.89	3.89
C10H14O	m-tert-Butylphenol	-44.26	-2.56	-1.56	-4.90	-0.63	3.55	12.11	12.11
C10H14O	o-sec-Butylphenol	-45.75	-0.03	1.26	0.91	1.10	1.74	7.56	7.56
C10H14O	o-tert-Butylphenol	-47.59	2.63	3.57	1.68	8.26	9.13	20.81	20.81
C10H14O	p-sec-Butylphenol	-45.58	-0.53	1.43	-1.32	0.43	-0.05	2.21	2.21
C10H14O	p-tert-Butyl phenol	-44.50	-1.33	-0.35	-4.47	-0.34	3.78	11.83	11.83
C10H16O	1-Adamantol	-74.30	-0.95	-6.59	-15.71	-2.24	-11.57	8.39	8.39
C10H16O	2-Adamantol	-71.50	-1.20	-6.36	-15.68	-4.60	-16.58	6.31	6.31
C10H16O	Camphor	-63.90	5.92	4.09	-4.87	6.77	16.04	30.03	30.03
C10H16O	Octahydro-3a-methyl-cis-2H-inden-2-one	-68.59	-2.26	-5.41	-7.74	-4.45	-4.88	7.91	7.91
C10H16O	Octahydro-3a-methyl-trans-2H-inden-2-one	-65.77	-1.23	-4.28	-7.24	-2.53	-2.66	11.61	11.61
C10H18O	Beta-caran-3-ol	-61.90	0.62	-5.77	-0.43	4.61	6.22	15.10	15.10
C10H18O	Cyclodecanone	-72.90	-1.23	-0.48	5.12	0.36	-9.07	9.93	9.93
C10H20O	2,2,5,5-Tetramethyl-3-hexanone	-94.14	2.58	4.49	0.97	7.84	14.11	39.58	39.58
C10H22O	Decanol	-94.46	-2.14	-0.52	-1.40	-5.77	-23.08	-6.38	-6.38
C10H22O	Dipentyl ether	-93.10	3.39	3.91	6.36	2.69	-12.12	3.71	3.71
C11H14O	2,4,5-Trimethyl-acetophenone	-45.20	-2.73	-0.86	-1.66	0.70	10.13	9.80	9.80
C11H14O	2,4,6-Trimethyl-acetophenone	-49.00	0.00	0.63	2.51	5.07	14.84	14.27	14.27
C11H16O	2-tert-Butyl-p-cresol	-49.47	-4.71	-4.38	-5.53	-1.86	4.79	17.88	17.88
C11H16O	3-Methyl-2-phenylbutane-2-ol	-50.50	-0.21	1.96	-0.10	8.33	6.45	24.86	24.86
C11H20O	Cycloundecanone	-76.96	-2.24	-1.31	4.56	-4.49	-11.13	10.63	10.63
C11H22O	2,2,6,6-Tetramethyl-4-heptanone	-100.70	2.63	2.42	1.03	8.17	12.96	40.30	40.30
C11H22O	Dipentyl ketone	-92.59	-1.92	1.39	0.35	-1.66	-9.86	5.90	5.90
C11H24O	Decyl methyl ether	-91.08	-1.55	-1.15	0.44	-5.21	-22.57	-3.39	-3.39
C12H8O	Dibenzofuran	11.30	11.67	10.80	8.84	14.04	24.83	2.97	2.97
C12H10O	m-Hydroxybiphenyl	5.10	-4.71	-3.60	-6.24	-2.20	-1.72	-6.94	-6.94
C12H10O	o-Hydroxybiphenyl	4.00	-2.11	0.06	-3.64	1.47	1.53	-4.79	-4.79
C12H10O	p-Hydroxybiphenyl	0.00	0.52	1.98	-1.19	2.78	3.14	-2.18	-2.18
C12H16O	Isobutyl phenyl ketone	-38.41	-6.54	-4.08	-6.02	-3.25	0.81	6.53	6.53
C12H18O	2,6-Diisopropylphenol	-60.73	1.15	2.78	2.30	4.84	7.30	16.83	16.83
C13H10O	Benzophenone	11.93	3.42	6.68	0.62	5.27	8.30	3.99	3.99
C14H10O	Anthone	5.59	4.25	3.72	-0.49	5.64	9.13	6.62	6.62
C21H30O	1,1'-Diadamantylketone	-87.90	6.83	-0.02	-21.51	4.47	-5.42	42.62	42.62
CNO	NCO	38.10	-4.62	-1.12	-3.43	-9.14	-4.39	-6.55	-6.55
CNHO	Hydrogen isocyanate	-24.30	0.89	3.29	7.10	8.98	9.12	13.47	13.47
CNH3O	Formamide	-44.50	0.40	3.86	-2.52	3.97	-0.29	5.08	5.08
C2NH5O	Acetaldoxime	-5.39	-6.53	-1.97	-2.56	2.44	-3.02	-12.88	-12.88
C2NH5O	Acetamide	-56.96	0.40	1.85	-1.00	7.57	6.22	9.80	9.80
C3NH3O	Isoxazole	19.60	3.10	3.73	8.47	15.42	23.26	-0.42	-0.42
C3NH3O	Oxalone	-3.71	4.09	2.06	2.06	2.17	16.11	-4.59	-4.59
C3NH5O	Acrylamine	-31.12	0.89	3.02	-2.15	7.86	6.51	8.73	8.73
C3NH5O	Methoxyacetonitrile	-8.50	-1.30	-0.25	1.15	0.30	-8.71	-7.17	-7.17
C3NH7O	Dimethylformamide	-45.80	1.97	4.80	4.37	2.27	8.85	8.77	8.77
C3NH7O	N-Methyl acetamide	-59.27	3.87	4.76	5.00	8.85	12.11	12.36	12.36
C3NH7O	Propanamide	-61.89	1.44	3.76	-0.64	8.46	5.40	10.20	10.20
C3NH9O	Dimethylaminomethanol	-48.60	-3.44	-2.18	-0.86	-5.23	-1.39	-1.55	-1.55
C4NH5O	3-Methyl isoxazole	8.52	4.71	4.55	10.24	17.10	26.38	-1.10	-1.10
C4NH5O	5-Methyl isoxazole	8.14	3.22	4.34	10.56	17.92	27.12	-0.04	-0.04
C4NH7O	2-Pyrrolidinone	-47.17	-2.56	-4.01	-5.28	-1.58	2.67	-4.62	-4.62
C4NH7O	4,5-Dihydro-2-methyl oxazole	-31.18	-0.99	-1.60	2.24	-1.02	8.24	-8.52	-8.52
C4NH7O	Methacrylamide	-37.69	-1.78	0.00	-4.71	4.03	6.32	5.66	5.66
C4NH9O	2-Methyl propanamide	-67.50	1.56	3.99	-1.55	7.27	6.57	13.40	13.40
C4NH9O	Butanamide	-66.70	0.81	3.02	-1.05	7.74	3.25	10.45	10.45
C4NH9O	Isobutylamide	-67.50	1.57	3.99	-1.56	7.29	6.58	12.30	12.30
C4NH11O	N,N-Diethyl-hydroxylamine	-29.10	-6.02	-3.31	-1.76	1.31	3.45	0.87	0.87
C5NH5O	2-Pyridinol	-19.00	1.88	4.17	0.75	0.85	7.15	-6.05	-6.05
C5NH5O	3-Pyridinol	-10.40	-0.43	1.85	-4.10	-3.68	-1.24	-8.29	-8.29
C5NH5O	4-Pyridinol	-7.20	-6.81	-5.00	-9.06	-8.10	-5.58	-12.85	-12.85
C5NH5O	Pyridine 1 oxide	21.00	2.96	3.10	7.71	6.22	18.52	23.39	23.39
C5NH7O	3,5-Dimethyl isoxazole	-4.30	6.22	6.51	13.68	20.95	31.64	0.66	0.66
C5NH9O	1-Methyl-2-pyrrolidinone	-50.39	0.39	-0.91	-0.23	-1.55	10.04	-0.67	-0.67
C5NH9O	2-Ethyl-4,5-dihydro-oxazole	-35.59	-0.90	-1.17	1.80	-0.63	6.39	-8.54	-8.54
C5NH9O	N,N-Dimethylamino-2-propen-3-al	-24.85	3.61	6.10	4.94	-0.77	8.14	10.28	10.28
C5NH11O	1-(Dimethylamino)-2-propanone	-43.04	-4.15	-3.12	-2.59	-6.91	5.18	5.85	5.85
C5NH11O	2,2-Dimethyl-propanamide	-74.83	3.35	5.31	-1.87	11.55	10.93	25.85	25.85
C5NH11O	N,N-Dimethyl propanamide	-59.79	0.65	3.34	4.09	3.93	12.71	14.22	14.22
C6NH7O	2-Hydroxy-6-methylpyridine	-28.75	1.33	2.53	0.99	1.44	10.72	-5.25	-5.25
C6NH7O	2-Methyl-3-pyridinol	-20.20	0.68	2.40	-2.77	-3.29	3.76	-4.97	-4.97
C6NH7O	3-Hydroxy-2-methylpyridine	-20.20	0.20	2.48	-3.34	-1.85	2.87	-6.48	-6.48
C6NH7O	3-Hydroxy-6-methylpyridine	-16.70	-3.27	-1.68	-7.06	-6.67	-1.23	-11.10	-11.10
C6NH7O	4-Hydroxy-2-methylpyridine	-17.10	-7.21	-6.54	-8.79	-7.40	-2.03	-11.83	-11.83
C6NH7O	6-Methyl-2(1H)-pyridinone	-28.75	-2.87	-5.40	-4.80	3.11	10.27	5.65	5.65
C6NH7O	m-Amino phenol	-23.60	-1.83	-2.19	-7.39	3.47	0.15	0.88	0.88
C6NH7O	o-Amino phenol	-24.95	4.53	4.33	-0.44	3.56	3.34	-1.28	-1.28
C6NH7O	p-Amino phenol	-21.60	0.04	0.17	-6.50	-1.74	-1.43	-4.31	-4.31
C6NH9O	Trimethyl isoxazole	-4.80	-1.75	-0.60	5.48	12.12	24.22	-8.49	-8.49
C6NH11O	Caprolactam	-57.27	-1.00	-2.89	-2.24	1.91	-0.95	4.35	4.35
C6NH11O	Cyclohexanone oxime	-17.90	-8.65	-7.06	-8.28	-0.32	-11.36	-17.43	-17.43
C6NH13O	N,N-Diethyl acetamide	-68.64	0.19	0.72	5.78	4.36	15.77	19.70	19.70
C6NH13O	N,N-Dimethylbutyramine	-64.74	0.14	2.73	3.87	3.38	10.69	14.70	14.70
C7NH5O	Benzoxazole	10.79	7.20	5.72	3.91	5.05	20.45	-5.65	-5.65
C7NH5O	Isocyanatobenzene	-3.48	8.47	8.55	12.62	15.21	21.54	17.44	17.44
C7NH7O	Benzamide	-24.12	4.50	6.28	0.22	9.77	8.41	13.80	13.80
C7NH11O	N,N-Dimethylamino-2,4-pentadiene-5-al	-6.95	-0.62	2.54	2.33	-4.00	4.25	6.83	6.83
C7NH13O	2-Methoxy-3,3-dimethylbutanenitrile	-39.40	2.40	3.13	3.12	11.48	4.20	20.52	20.52
C7NH15O	N,N-Diethylaminoacetone	-55.76	-1.38	-0.36	1.62	-3.23	8.69	11.98	11.98
C7NH15O	N,N-Dimethyl-tert-butylcarboxamide	-68.38	1.22	2.51	2.88	3.97	18.87	33.40	33.40
C8NH5O	alpha-oxo Benzeneacetonitrile	28.10	0.92	3.70	-1.57	1.22	1.03	-0.51	-0.51
C8NH9O	1,3-dimethyl-2-nitroso-benzene	33.40	-11.33	-6.96	-17.63	-8.47	-16.83	-15.24	-15.24
C8NH9O	N-methyl-N-phenyl formamide	-18.07	3.16	5.12	3.03	4.51	13.77	11.31	11.31
C8NH17O	Octanone-1-oxime	-35.70	-6.19	-1.17	-1.53	0.90	-13.29	-10.73	-10.73
C8NH17O	Octanone-2-oxime	-43.20	-2.76	0.97	0.83	6.59	-5.45	-4.31	-4.31
C8NH17O	Octanone-3-oxime	-41.30	-5.23	-0.59	-0.80	4.38	-6.50	-7.65	-7.65
C8NH17O	Octanone-4-oxime	-43.30	-0.33	3.47	3.79	10.92	-3.32	-5.59	-5.59
C9NH7O	2(1H)-Quinolinone	-6.09	-1.03	-3.35	-7.11	1.76	9.00	2.62	2.62
C9NH7O	3-Phenyl isoxazole	33.30	14.29	14.13	17.71	26.59	35.15	8.82	8.82
C9NH7O	4-Quinolinol	4.97	-1.06	-0.05	-5.56	-1.89	2.90	-8.11	-8.11
C9NH7O	5-Phenyl isoxazole	38.30	6.90	8.62	12.43	22.34	30.48	3.23	3.23
C9NH7O	8-Quinolinol	1.60	1.13	2.87	-3.20	-0.02	5.25	-6.33	-6.33
C9NH7O	a-Cyanoacetophenone	16.80	0.33	3.63	1.71	5.89	2.51	5.43	5.43
C9NH11O	2,4,6-Trimethylnitrosobenzene	25.67	-14.17	-10.81	-19.67	-10.30	-16.96	-15.01	-15.01
C9NH11O	N,N-Dimethyl benzamide	-20.60	1.23	3.40	2.51	3.58	15.61	11.26	11.26
C9NH13O	N,N-Dimethyamino-2,4,6-heptatriene-7-al	5.17	0.60	3.76	4.79	-1.95	5.44	8.61	8.61
C9NH17O	2,2,6,6-Tetramethyl-4-piperidinone	-65.40	-3.22	-10.03	-9.28	-3.84	10.97	25.71	25.71
C10NH9O	2-Methyl-4-hydroxyquinoline	-5.60	-0.65	-0.84	-4.47	-0.39	7.37	-6.27	-6.27
C10NH9O	2-Methyl-8-quinolinol	-9.42	2.16	3.20	-1.59	1.86	10.08	-4.27	-4.27
C10NH9O	3-Methyl-5-phenyl isoxazole	24.50	11.32	12.13	16.99	26.77	36.34	6.52	6.52
C10NH9O	4-Methyl-2-hydroxyquinoline	-14.60	5.19	5.81	2.68	4.90	15.90	-0.21	-0.21
C10NH9O	5-Methyl-3-phenyl isoxazole	23.60	12.72	12.97	18.02	27.31	37.27	7.48	7.48
C10NH9O	beta-Cyanopropiophenone	7.20	1.10	4.36	3.56	8.23	2.56	9.36	9.36
C10NH11O	2,4,6-Trimethylbenzonitrile, N-oxide	32.70	-12.13	-14.18	-5.45	-3.12	9.88	15.84	15.84
C10NH13O	2-(Dimethylamino)-acetophenone	-11.10	0.76	3.28	0.01	-3.27	9.12	6.64	6.64
C10NH13O	N,N,4-Trimethyl benzamide	-26.90	-2.39	-0.61	-0.71	0.48	14.20	9.77	9.77
C11NH13O	(E)-3-(Methylamino)-1-phenyl-but-2-enone	-12.80	1.92	1.64	2.03	8.44	13.15	15.69	15.69
C11NH15O	1-Propanone, 2-(dimethylamino)-1-phenyl-	-16.70	-1.55	0.70	-2.55	-2.26	9.98	11.83	11.83
C11NH15O	2-Propanamine, 2-methyl-N-(phenylmethylene)-, N	7.40	1.66	1.26	6.80	13.77	25.47	42.95	42.95
C11NH17O	1-Adamantanecarboxamide	-76.20	4.65	0.59	-12.32	6.91	-2.04	23.90	23.90
C11NH23O	N,N-Dimethylnonamide	-89.40	-0.50	2.34	3.67	0.92	1.11	16.27	16.27
C12NH9O	Phenoxazine	22.50	-1.26	-1.67	-8.87	-2.64	10.26	-5.87	-5.87
C12NH17O	2-(Diethylamino)-1-phenylethanone	-23.00	0.94	3.86	3.04	-0.94	12.10	10.99	10.99
C13NH9O	9,10-Dihydro-9-oxoacridine	8.30	4.62	2.15	-5.74	6.17	13.89	9.35	9.35
C13NH11O	Benzenamine, N-(phenylmethylene)-, N-oxide	62.90	-1.78	0.51	3.73	6.57	21.12	23.09	23.09
C13NH19O	1-Propanone, 2-(diethylamino)-1-phenyl-	-29.70	1.19	4.15	2.09	1.29	14.20	17.92	17.92
C13NH21O	N,N-Dimethyl-1-adamantylcarboxamide	-68.40	-1.13	-5.11	-11.47	-1.04	1.07	25.92	25.92
C14NH21O	4-Isopropylbenzylidene t-butylamine N-oxide	-12.20	1.71	1.78	7.68	14.62	27.66	52.42	52.42
CN2H4O	Urea	-58.70	7.59	9.49	1.34	11.66	13.70	13.79	13.79
C2N2H6O	N-Methyl urea	-56.33	4.91	7.55	2.73	8.76	15.02	12.40	12.40
C4N2H6O	Dimethyl furazan	25.60	3.09	8.59	20.03	29.57	43.12	-4.66	-4.66
C4N2H10O	Isopropylurea	-69.26	3.21	4.06	0.97	9.02	17.16	17.85	17.85
C5N2H8O	5-Amino-3,4-dimethylisoxazole	1.24	2.80	3.18	2.47	13.28	24.42	-5.97	-5.97
C5N2H12O	(1-Methylpropyl) urea	-73.38	2.78	4.15	0.48	8.65	14.99	18.00	18.00
C5N2H12O	N,N-diethylurea	-65.08	0.76	1.99	1.72	5.11	17.32	19.56	19.56
C5N2H12O	Tetramethylurea	-49.13	-0.13	4.34	4.70	0.92	25.29	18.38	18.38
C4N3H5O	4-Amino-2(1H)-pyrimidinone	-14.20	3.75	7.79	-3.06	0.17	18.68	-6.97	-6.97
CO2	Carbon dioxide	-94.05	9.53	9.24	12.50	8.98	14.19	18.94	18.94
CHO2	Formate, anion	-106.60	-6.26	-8.58	4.94	-4.34	-2.87	4.95	4.95
CH2O2	Formic acid	-90.50	0.96	2.57	-0.76	-3.94	-6.91	-2.11	-2.11
C2H2O2	trans Glyoxal	-50.70	-1.83	4.85	-7.10	-13.65	-8.05	-10.73	-10.73
C2H3O2	Acetate, anion	-122.50	-4.24	-7.70	8.23	2.82	7.05	12.44	12.44
C2H4O2	Acetic acid	-103.30	1.10	2.17	1.92	1.26	0.27	2.14	2.14
C2H4O2	Methyl formate	-83.60	-0.37	-0.83	-0.77	-3.48	-7.50	-1.97	-1.97
C2H6O2	Dimethyl peroxide	-30.10	2.42	7.19	4.07	-4.02	4.28	1.74	1.74
C2H6O2	Ethylene glycol	-93.90	-1.33	-2.16	-3.36	-3.75	-17.60	-11.59	-11.59
C3O2	Carbon suboxide	-22.40	-0.61	-2.49	-0.98	-1.65	7.77	-1.13	-1.13
C3H4O2	2-Oxo-propanal	-64.80	-2.90	2.36	-5.32	-9.21	-2.18	-6.02	-6.02
C3H4O2	2-Propenoic acid	-79.00	3.27	4.69	2.50	3.62	2.24	2.81	2.81
C3H4O2	beta-Propiolactone	-67.61	6.83	1.63	7.14	5.31	13.35	-1.31	-1.31
C3H6O2	1,3-Dioxalane	-72.10	-6.36	-10.90	-10.19	-10.44	-21.79	-20.95	-20.95
C3H6O2	Ethyl formate	-95.20	3.06	2.61	4.17	2.77	-1.87	5.00	5.00
C3H6O2	Methyl acetate	-97.90	1.17	0.57	3.57	3.74	1.43	4.19	4.19
C3H6O2	Propionic acid	-108.40	1.68	3.25	1.99	2.02	-0.70	2.69	2.69
C3H8O2	1,3-Propanediol	-97.61	-0.29	-0.11	-1.08	-2.83	-16.60	-12.63	-12.63
C3H8O2	2-Methoxyethanol	-90.07	1.25	0.27	1.35	-1.16	-13.46	-9.72	-9.72
C3H8O2	Dimethoxymethane	-83.21	-4.25	-8.51	-5.35	-7.03	-20.11	-11.22	-11.22
C3H8O2	Propylene glycol	-102.70	-0.23	-0.41	-1.38	-1.02	-11.44	-4.92	-4.92
C4H6O2	2-Butenoic acid	-88.07	1.37	2.06	2.34	2.50	1.27	2.13	2.13
C4H6O2	2-Methyl-2-propenic acid	-87.79	3.41	5.07	2.66	4.73	4.46	6.38	6.38
C4H6O2	Diacetyl	-78.20	-4.64	-0.78	-4.03	-5.25	3.27	-0.62	-0.62
C4H6O2	gamma Butyrolactone	-87.00	-1.38	-4.32	-2.98	-4.53	-4.47	-7.00	-7.00
C4H6O2	Methyl 2-propenoate	-79.59	9.21	9.12	10.19	12.14	9.48	10.96	10.96
C4H8O2	1,1 Dimethoxy ethene	-67.10	3.21	-0.18	1.73	-1.04	0.10	-3.91	-3.91
C4H8O2	1,3 Dioxan	-80.88	-5.74	-10.54	-7.98	-6.98	-21.08	-13.47	-13.47
C4H8O2	1,4-Dioxane	-75.50	-6.57	-10.14	-7.65	-7.70	-19.56	-13.79	-13.79
C4H8O2	Ethyl acetate	-106.46	2.04	1.92	6.30	7.50	4.18	7.44	7.44
C4H10O2	1,2-Dimethoxyethane	-81.93	-2.85	-5.11	-1.51	-5.28	-17.60	-11.49	-11.49
C4H10O2	1,4 Butandiol	-101.80	-2.05	-2.05	-2.38	-4.42	-19.80	-13.47	-13.47
C4H10O2	Diethyl peroxide	-46.10	2.72	7.88	6.14	0.68	7.28	7.81	7.81
C4H10O2	Dimethyl acetal	-93.10	0.58	-2.96	0.85	-0.96	-9.53	-1.85	-1.85
C5H8O2	Acetylacetone	-91.90	-4.01	-3.08	0.70	0.55	6.28	7.57	7.57
C5H10O2	Ethyl propionate	-111.50	2.63	3.08	6.36	8.29	3.19	7.98	7.98
C5H10O2	Isopropyl acetate	-115.10	1.91	1.25	7.18	10.83	8.77	14.65	14.65
C5H12O2	1,5 Pentandiol	-105.60	-3.17	-3.03	-3.45	-5.91	-22.73	-14.29	-14.29
C6H4O2	p-Benzoquinone	-29.30	0.93	1.65	-3.72	-2.33	4.13	-3.65	-3.65
C6H6O2	1,2-Benzenediol	-65.68	5.18	7.42	0.30	2.36	2.75	-7.07	-7.07
C6H6O2	Hydroquinone	-66.20	1.00	2.49	-1.73	0.13	0.45	-7.83	-7.83
C6H6O2	Resorcinol	-68.04	-0.37	-0.28	-1.78	0.69	1.15	-7.01	-7.01
C6H8O2	1,3-Cyclohexanedione	-80.21	-9.64	-10.17	-8.55	-7.42	-6.42	-3.44	-3.44
C6H8O2	1,4-Cyclohexanedione	-79.49	-9.48	-9.33	-9.23	-8.50	-7.24	-5.14	-5.14
C6H10O2	2,4-Hexanedione	-105.10	4.89	6.93	9.10	9.20	13.37	16.46	16.46
C6H10O2	2-Oxepanone	-94.70	0.49	-0.55	0.21	1.64	-4.18	0.30	0.30
C6H10O2	3-Methyl-2,4-pentandione	-102.50	2.22	4.63	5.61	7.52	13.45	18.48	18.48
C6H10O2	Ethyl-(E)-2-butenoate	-89.80	0.62	0.37	5.09	6.74	3.36	6.00	6.00
C6H12O2	1,1-Dimethoxy-2-butene	-72.40	-4.72	-7.39	-3.21	-4.76	-13.23	-7.12	-7.12
C6H12O2	4-Hydroxy-4-methylpentan-2-one	-116.20	-2.24	-1.59	1.28	6.92	6.65	19.90	19.90
C6H12O2	5,5-Dimethyl-1,3-dioxane	-100.67	1.56	-3.22	-3.33	1.43	-9.37	6.96	6.96
C6H12O2	cis-2,4-Dimethyl-1,3-dioxane	-102.30	-1.52	-5.07	-0.97	4.92	-6.37	1.54	1.54
C6H12O2	Ethyl butanoate	-115.90	1.76	2.11	5.58	7.21	0.67	7.77	7.77
C6H12O2	Hexanoic acid	-122.50	0.38	2.09	0.94	-0.17	-7.20	2.74	2.74
C6H12O2	Methyl 2-methylbutanoate	-117.70	6.40	6.59	7.83	9.45	4.87	13.73	13.73
C6H12O2	Methyl 2,2-dimethyl-propanoate	-118.16	5.68	5.75	4.57	10.69	9.37	21.87	21.87
C6H12O2	Methyl 3-methylbutanoate	-119.00	6.69	5.91	8.18	9.95	5.10	15.00	15.00
C6H12O2	Methyl pentanoate	-112.70	1.27	1.22	3.24	3.42	-3.55	5.15	5.15
C6H12O2	t-Butyl acetate	-123.40	2.07	0.37	6.83	15.22	16.28	26.84	26.84
C6H12O2	trans 4,5-Dimethyl-1,3-dioxane	-98.20	-2.47	-6.82	-4.05	-0.32	-12.64	0.22	0.22
C6H14O2	1,1-Diethoxy ethane	-108.41	-4.28	-7.68	-0.23	2.49	-9.22	2.71	2.71
C6H14O2	1,1-Dimethoxy-butane	-101.70	-0.88	-3.95	-0.40	-2.44	-13.96	-1.81	-1.81
C6H14O2	1,2-Diethoxy ethane	-97.57	-1.14	-2.43	3.17	1.34	-13.14	-6.57	-6.57
C6H14O2	1,6-Hexanediol	-109.80	-4.24	-4.09	-4.36	-7.24	-25.51	-14.90	-14.90
C6H14O2	2,3-Dimethyl-2,3-butanediol	-129.20	0.85	0.80	-0.34	10.44	8.26	30.00	30.00
C7H6O2	3-(2-Furanyl)-2-propenal	-25.30	3.49	3.50	1.88	2.12	12.41	-2.52	-2.52
C7H6O2	Benzoic acid	-70.10	4.03	5.38	1.85	3.84	2.04	4.25	4.25
C7H6O2	Phenyl formate	-51.55	5.61	5.97	2.91	0.22	4.26	1.46	1.46
C7H6O2	Tropolone	-37.20	5.89	6.31	3.89	7.27	8.34	-2.93	-2.93
C7H8O2	3-Methyl-1,2-benzenediol	-71.53	2.41	4.33	-2.48	-0.94	2.52	-5.72	-5.72
C7H8O2	4-Methyl 1,2-Benzenediol	-71.32	1.33	3.16	-3.36	-1.25	0.85	-9.06	-9.06
C7H10O2	Ethyl 2-methylene-3-butenoate	-69.20	6.77	7.70	9.37	14.82	11.27	11.56	11.56
C7H10O2	Ethyl 2-pentynoate	-59.80	12.83	10.87	8.34	9.69	9.31	3.58	3.58
C7H10O2	Ethyl 3-pentynoate	-56.80	4.40	2.69	1.41	3.58	1.09	-1.45	-1.45
C7H10O2	Ethyl 4-pentynoate	-55.70	7.05	4.88	1.71	6.59	2.65	8.63	8.63
C7H12O2	3,5-Heptanedione	-104.90	0.79	3.57	4.31	5.07	7.30	11.41	11.41
C7H12O2	3-Ethyl-2,4-pentanedione	-105.10	-0.48	2.01	3.45	5.20	9.78	17.34	17.34
C7H12O2	5-Methyl-2,4-hexanedione	-108.20	2.46	4.87	6.28	8.01	12.41	17.26	17.26
C7H12O2	Butyl 2-propenoate	-89.70	1.59	2.10	4.45	6.80	0.21	6.33	6.33
C7H12O2	Ethyl (Z)-2-pentenoate	-94.30	0.54	0.46	4.97	6.57	1.65	5.87	5.87
C7H12O2	Ethyl (Z)-3-pentenoate	-92.60	-2.63	-2.59	3.16	4.08	-1.03	3.04	3.04
C7H12O2	Ethyl 4-pentenoate	-92.10	1.14	1.07	6.07	8.96	1.73	9.31	9.31
C7H12O2	Ethyl trans-2-pentenoate	-94.20	0.44	0.36	4.87	6.47	1.55	5.77	5.77
C7H12O2	Heptanolactone	-98.30	3.60	-0.92	3.58	1.07	-4.53	5.93	5.93
C7H12O2	Isopropyl 2-butenoate	-98.20	0.38	-0.31	5.60	9.77	7.81	12.81	12.81
C7H12O2	Propyl (E)-2-butenoate	-94.40	0.10	-0.01	4.63	6.10	1.19	5.86	5.86
C7H14O2	(2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxane	-106.80	-4.94	-8.23	-3.49	4.40	-5.82	3.36	3.36
C7H14O2	1,1-Dimethoxycyclopentane	-95.00	-4.58	-9.28	-6.77	-6.55	-13.94	-2.34	-2.34
C7H14O2	1,1-Dimethylpropyl acetate	-128.80	3.39	2.05	9.71	16.63	16.77	31.43	31.43
C7H14O2	Ethyl 2-methylbutanoate	-123.35	3.71	4.13	6.79	9.82	4.64	14.86	14.86
C7H14O2	Ethyl 3-methylbutanoate	-126.00	5.29	4.78	8.50	11.57	6.22	17.56	17.56
C7H14O2	Ethyl pentanoate	-121.20	2.07	2.51	5.92	7.13	-0.85	8.36	8.36
C7H14O2	Methyl 3,3-dimethylbutanoate	-122.30	3.77	1.69	3.86	8.62	6.15	22.62	22.62
C7H14O2	Methyl hexanoate	-118.00	1.41	1.51	3.54	3.29	-5.11	5.73	5.73
C7H16O2	1,3-Diethoxypropane	-104.30	0.33	-0.97	5.04	2.67	-13.34	-3.95	-3.95
C7H16O2	1,7-Heptanediol	-114.10	-4.94	-4.71	-5.00	-8.32	-28.02	-15.28	-15.28
C8H8O2	m-Methylbenzoic acid	-78.37	2.60	3.90	0.81	2.75	2.69	4.94	4.94
C8H8O2	Methyl benzoate	-66.84	6.12	6.11	5.81	8.83	5.53	8.71	8.71
C8H8O2	o-Methylbenzoic acid	-76.63	1.50	2.26	0.16	4.43	2.88	3.25	3.25
C8H8O2	p-Methylbenzoic acid	-78.97	2.51	3.22	1.00	3.11	3.02	5.32	5.32
C9H10O2	1,3-Dioxolane-2-phenyl	-49.07	-6.61	-9.78	-10.06	-4.74	-13.89	-12.25	-12.25
C9H10O2	2,3-Dimethylbenzoic acid	-82.65	-0.63	-0.07	-2.07	0.28	3.64	5.24	5.24
C9H10O2	2,4-Dimethylbenzoic acid	-84.85	-1.55	-1.69	-1.14	2.52	2.60	8.95	8.95
C9H10O2	2,5-Dimethylbenzoic acid	-83.91	-1.43	-0.57	-1.61	1.81	1.88	8.09	8.09
C9H10O2	2,6-Dimethylbenzoic acid	-81.64	-2.72	-2.52	-3.59	-0.08	2.36	3.39	3.39
C9H10O2	2-Ethylbenzoic acid	-81.43	2.04	3.57	1.33	3.19	3.19	3.93	3.93
C9H10O2	3,4-Dimethylbenzoic acid	-86.62	1.37	2.65	-0.30	2.15	3.67	7.89	7.89
C9H10O2	3,5-Dimethylbenzoic acid	-87.12	1.57	2.62	0.22	2.15	3.85	6.19	6.19
C9H10O2	3-Ethylbenzoic acid	-82.89	2.27	4.22	0.77	2.58	1.42	2.62	2.62
C9H10O2	4-Ethylbenzoic acid	-84.99	3.81	5.33	2.57	4.52	3.30	6.49	6.49
C9H10O2	Methyl 4-methylbenzoate	-74.71	3.70	3.06	4.00	7.12	5.54	8.78	8.78
C10H8O2	1,2-Naphthalenediol	-47.92	1.83	2.95	-3.93	0.31	1.14	-6.88	-6.88
C10H8O2	1,3-Naphthalenediol	-50.48	-1.03	-1.57	-4.05	1.75	2.77	-6.08	-6.08
C10H8O2	1,4-Naphthalenediol	-47.08	-1.06	0.33	-4.88	1.19	1.25	-6.91	-6.91
C10H8O2	2,3-Naphthalenediol	-46.08	1.74	2.82	-4.95	-0.36	1.37	-9.73	-9.73
C10H10O2	1-Phenyl-1,3-butanedione	-58.34	-1.37	0.76	0.52	2.29	7.59	6.98	6.98
C10H12O2	2,3,4-Trimethylbenzoic acid	-90.18	-1.33	-1.01	-1.31	1.90	5.23	9.32	9.32
C10H12O2	2,3,5-Trimethylbenzoic acid	-91.35	-2.08	-0.82	-2.93	-0.32	3.24	6.38	6.38
C10H12O2	2,3,6-Trimethylbenzoic acid	-88.72	-3.93	-3.22	-4.66	-0.73	3.13	6.69	6.69
C10H12O2	2,4,5-Trimethylbenzoic acid	-92.30	-2.60	-1.95	-2.54	1.39	3.06	6.11	6.11
C10H12O2	2,4,6-Trimethylbenzoic acid	-89.44	-5.54	-6.43	-5.77	-1.72	2.43	3.69	3.69
C10H12O2	2-Isopropyl benzoic acid	-85.85	1.13	2.55	0.00	3.13	3.32	8.29	8.29
C10H12O2	2-Methyl-2-phenyl-1,3-dioxolane	-62.60	-2.95	-5.04	-5.38	3.68	-1.17	0.30	0.30
C10H12O2	3,4,5-Trimethylbenzoic acid	-93.16	-0.26	1.46	-1.57	1.10	3.97	10.97	10.97
C10H12O2	3-Isopropyl benzoic acid	-89.75	3.77	5.68	1.65	4.83	4.38	8.97	8.97
C10H12O2	4-Isopropyl benzoic acid	-91.47	5.11	6.76	3.15	6.34	5.98	10.58	10.58
C10H14O2	2-Isopropyl-6-methyl-pyrocatechol	-90.61	-1.40	0.65	-4.90	-0.68	1.50	0.86	0.86
C10H18O2	Cyclohexyl butanoate	-130.40	2.42	0.89	4.00	9.14	-3.13	11.23	11.23
C10H20O2	Ethyl octanoate	-136.20	1.69	2.51	5.93	5.84	-6.42	9.20	9.20
C10H22O2	1,10-Decanediol	-125.00	-9.43	-8.92	-9.12	-13.76	-37.75	-18.58	-18.58
C11H8O2	1-Naphthoic acid	-53.33	5.56	5.49	3.85	7.66	6.07	11.43	11.43
C11H8O2	Isonaphthoic acid	-55.56	6.23	6.87	2.26	6.55	6.12	6.92	6.92
C11H14O2	2,3,4,5-Tetramethylbenzoic acid	-95.29	-4.68	-4.22	-5.90	-3.46	2.64	10.82	10.82
C11H14O2	2,3,4,6-Tetramethylbenzoic acid	-95.15	-5.79	-5.79	-7.07	-3.35	4.36	10.80	10.80
C11H14O2	2,3,5,6-Tetramethylbenzoic acid	-95.63	-3.87	-3.65	-5.28	-3.00	6.52	12.51	12.51
C11H14O2	p-tert-Butyl benzoic acid	-95.24	4.13	5.50	0.59	5.53	8.43	23.56	23.56
C11H20O2	Oxacyclododecan-2-one	-123.60	-3.96	-4.53	4.91	0.95	-14.05	11.73	11.73
C11H22O2	Ethyl nonanoate	-141.10	1.50	2.41	5.84	5.31	-8.38	9.37	9.37
C11H24O2	1,1-Dibutoxypropane	-132.10	-0.52	-2.00	4.07	2.51	-15.87	3.52	3.52
C12H16O2	5,5-Dimethyl-2-phenyl-1,3-dioxane	-74.40	1.22	-1.12	-2.92	6.54	-1.34	12.40	12.40
C12H16O2	Pentamethylbenzoic acid	-101.10	-5.26	-4.86	-7.52	-4.49	4.50	18.24	18.24
C12H22O2	2,2,6,6-Tetramethyl-3,5-heptanedione	-126.30	-6.07	-4.19	-5.79	2.20	10.41	36.34	36.34
C12H24O2	Ethyl decanoate	-146.30	1.59	2.61	6.05	5.07	-10.04	9.85	9.85
C13H8O2	Xanthone	-23.50	2.96	3.16	-0.88	7.32	16.54	1.12	1.12
C13H10O2	Phenyl benzoate	-34.00	5.22	6.95	4.96	12.33	14.16	6.95	6.95
C14H8O2	9,10-Anthroquinone	-18.10	4.90	7.19	-3.01	4.75	11.89	7.39	7.39
C14H8O2	9,10-Phenanthroquinone	-11.10	4.13	7.25	-5.65	-0.80	9.95	0.35	0.35
CNH3O2	Methyl nitrite	-15.80	-3.39	-0.71	-6.07	6.64	-16.07	-20.91	-20.91
CNH3O2	Nitromethane	-17.90	0.71	1.59	5.48	1.91	7.91	21.17	21.17
C2NH5O2	Ethyl nitrite	-25.90	-1.25	1.32	-3.32	10.87	-12.90	-16.12	-16.12
C2NH5O2	Glycine	-93.70	0.46	0.48	-2.40	-2.32	-7.90	-2.03	-2.03
C2NH5O2	Methyl carbamate	-101.60	9.33	9.39	6.33	14.00	10.31	14.26	14.26
C2NH5O2	Nitroethane	-23.50	0.86	2.09	4.50	2.59	6.62	21.35	21.35
C3NH7O2	Alanine	-99.12	0.07	-0.24	-4.40	-2.02	-5.92	0.41	0.41
C3NH7O2	beta-Alanine	-101.00	3.36	3.58	1.80	1.76	-3.94	1.92	1.92
C3NH7O2	Isopropylnitrite	-31.90	-3.28	-0.88	-4.20	12.33	-10.58	-12.86	-12.86
C3NH7O2	N-Methylglycine	-87.77	-3.46	-2.95	-4.67	-8.68	-8.73	-6.29	-6.29
C3NH7O2	Propyl nitrite	-28.40	-3.19	-0.27	-4.41	9.56	-16.24	-18.60	-18.60
C3NH7O2	Urethane	-106.70	6.60	7.05	5.60	14.24	9.63	14.09	14.09
C4NH5O2	Methyl cyanoacetate	-58.15	-0.72	-0.08	2.57	5.03	-2.87	1.03	1.03
C4NH5O2	Succinimide	-89.75	-1.34	-2.05	-3.43	1.84	12.28	2.00	2.00
C4NH9O2	2-Nitrobutane	-39.10	4.77	5.16	7.03	7.12	10.81	28.90	28.90
C4NH9O2	2-Nitroisobutane	-42.20	6.52	6.15	5.80	9.84	18.06	38.50	38.50
C4NH9O2	4-Aminobutanoic acid	-105.00	2.65	2.87	1.18	0.58	-6.70	1.58	1.58
C4NH9O2	Isobutyl nitrite	-36.10	-1.53	0.84	-3.90	11.15	-13.51	-11.54	-11.54
C4NH9O2	n-Butyl nitrite	-34.80	-2.30	0.43	-4.44	9.07	-17.68	-16.83	-16.83
C4NH9O2	Sec-butyl nitrite	-36.50	-3.38	-0.68	-3.97	12.18	-12.24	-11.75	-11.75
C4NH9O2	t-Butyl nitrite	-41.00	-2.03	-0.79	-5.24	15.77	-4.91	-1.57	-1.57
C4NH11O2	Diethanolamine	-94.91	1.33	-0.68	-0.21	-5.03	-16.21	-8.47	-8.47
C5NH5O2	N-Methylmaleimide	-61.19	10.40	9.43	6.75	8.94	32.25	10.03	10.03
C5NH7O2	Glutarimide	-94.07	-5.63	-6.84	-7.29	-0.47	3.94	1.98	1.98
C5NH7O2	N-Methylsuccinimide	-93.10	1.67	1.33	2.05	4.91	20.76	7.00	7.00
C5NH9O2	Proline	-87.52	-4.65	-8.24	-10.16	-12.25	-10.53	-13.49	-13.49
C5NH11O2	5-Aminovaleric acid	-109.98	2.03	2.39	0.84	-0.09	-8.81	1.60	1.60
C5NH11O2	N,N-Dimethylglycine methyl ester	-88.53	1.28	-0.02	2.42	-1.85	3.76	6.64	6.64
C5NH11O2	tert-Pentyl nitrite	-45.80	-1.20	0.60	-3.82	17.14	-5.32	1.62	1.62
C5NH11O2	Valine	-108.20	-0.10	-0.62	-5.50	-0.59	-6.17	7.11	7.11
C5NH13O2	1,1-Dimethoxy-trimethylamine	-85.00	-3.05	-4.51	-0.90	-5.16	-1.35	0.51	0.51
C6NH5O2	Niacin	-52.94	-3.65	-1.32	-7.64	-6.05	-4.80	-5.89	-5.89
C6NH5O2	Nitrobenzene	15.40	2.78	3.11	2.84	-0.97	9.78	22.09	22.09
C6NH9O2	Ethyl 2-cyanopropionate	-74.60	1.40	2.52	5.62	11.38	3.30	9.93	9.93
C6NH13O2	Ethyl N,N-dimethylglycinate	-97.30	1.82	0.58	4.52	1.67	6.60	10.88	10.88
C6NH13O2	Hexanoic acid, 6-amino-	-115.30	0.40	0.43	-0.24	-1.52	-12.11	2.40	2.40
C6NH13O2	Isoleucine	-110.00	-2.28	-2.70	-5.72	-3.29	-9.41	6.76	6.76
C6NH13O2	Leucine	-113.10	-0.76	-1.14	-5.04	-2.86	-8.85	6.36	6.36
C6NH13O2	Methyl N,N-dimethylalaninate	-94.30	0.09	-1.44	0.69	-0.90	5.78	12.63	12.63
C6NH15O2	N,N-Dimethylacetamide dimethyl acetal	-92.50	-3.79	-5.59	-2.79	-1.67	7.25	14.05	14.05
C7NH7O2	m-Aminobenzoic acid	-69.15	2.27	3.33	-5.31	5.11	0.77	8.38	8.38
C7NH7O2	o-Aminobenzoic acid	-70.80	-0.34	0.20	-5.00	6.48	0.31	4.80	4.80
C7NH7O2	p-Aminobenzoic acid	-70.24	-0.23	0.02	-7.21	4.45	-0.63	7.02	7.02
C7NH7O2	p-Nitrotoluene	7.38	0.17	-0.19	0.99	-2.80	9.75	22.33	22.33
C7NH7O2	Phenylnitromethane	7.34	7.07	6.60	5.59	9.10	12.23	21.62	21.62
C7NH15O2	Methyl N,N-,a,a-tetramethylglycinate	-108.10	10.25	8.87	8.63	11.88	20.85	35.04	35.04
C8NH9O2	2,6-Dimethylnitrobenzene	2.10	-1.62	-3.07	2.87	2.51	11.26	33.62	33.62
C8NH9O2	2-Amino-2-phenylacetic acid	-67.00	2.15	1.60	-2.72	0.12	-2.60	3.17	3.17
C8NH9O2	2-Nitro-m-xylene	2.10	-2.30	-3.46	-0.73	-1.94	10.90	22.59	22.59
C8NH9O2	N-Phenylglycine	-64.20	-1.36	-1.84	-4.12	-4.57	-3.11	1.54	1.54
C8NH17O2	8-Aminocaprylic acid	-125.00	1.78	2.36	0.90	-1.34	-14.41	2.50	2.50
C9NH7O2	2-Methyl-1H-isoindole-1,3(2H)-dione	-55.90	12.33	10.97	6.69	10.30	34.72	9.92	9.92
C9NH11O2	Nitromesitylene	-6.41	-4.44	-6.53	-1.94	-3.04	11.50	23.63	23.63
C9NH11O2	Phenylalanine	-69.30	-2.75	-3.11	-6.40	-3.61	-8.11	0.41	0.41
C9NH16O2	2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxy	-51.50	-15.21	-21.51	-21.89	-5.04	6.42	23.62	23.62
C9NH17O2	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone	-71.20	-10.34	-13.99	-11.90	0.85	13.55	30.47	30.47
C9NH18O2	4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxy	-69.60	-8.71	-15.45	-15.54	1.28	4.83	27.41	27.41
C9NH19O2	1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinol	-82.50	-9.67	-13.81	-11.96	1.23	5.91	28.20	28.20
C10NH7O2	1-Nitroso-2-naphthalenol	8.60	0.86	4.51	-6.74	3.05	-4.79	-9.05	-9.05
C10NH7O2	1-Nitroso-4-naphthalenol	17.80	-5.19	-0.35	-15.45	-4.22	-12.19	-18.81	-18.81
C10NH7O2	2-Nitroso-1-naphthalenol	8.90	-0.25	4.06	-7.15	2.62	-5.59	-9.97	-9.97
C10NH13O2	N,N-Dimethyl 4-methoxybenzamide	-53.70	-6.25	-5.22	-3.00	-1.56	10.37	4.69	4.69
C10NH15O2	1-Nitroadamantane	-45.70	9.03	3.28	-5.73	7.78	6.80	41.07	41.07
C10NH15O2	2-Nitroadamantane	-43.00	7.84	2.30	-4.72	6.93	2.48	39.17	39.17
C13NH11O2	Phenol, 2-[(phenylimino)methyl]-, N-oxide	12.90	-1.67	2.49	5.31	8.82	23.89	25.23	25.23
C14NH13O2	Benzenamine, N-[(4-methoxyphenyl)methylene]-, N	26.20	-4.45	-4.77	1.43	4.16	15.97	19.59	19.59
C15NH17O2	N-(3-Phenoxy-2-hydroxypropyl)aniline	-44.10	5.51	4.99	7.30	11.44	6.66	16.47	16.47
C2N2H4O2	Oxalamide	-92.52	5.34	10.07	-2.60	14.08	10.49	19.22	19.22
C2N2H6O2	N-Nitrodimethylamine	-3.20	-2.63	-4.58	6.74	4.40	24.82	25.47	25.47
C3N2H6O2	Acetyl-urea	-105.60	4.62	6.76	3.76	15.59	24.65	23.64	23.64
C3N2H6O2	Propanediamide	-99.52	0.06	2.48	-3.92	12.75	8.28	17.96	17.96
C4N2H4O2	Pyrazine-1,4-dioxide	36.30	-3.56	-3.29	3.67	3.04	25.46	35.40	35.40
C4N2H4O2	Uracil	-72.43	-1.75	-3.16	-7.51	4.70	18.47	7.62	7.62
C5N2H6O2	Thymine	-78.56	-3.95	-4.37	-10.46	2.12	17.32	5.88	5.88
C6N2H6O2	m-Nitroaniline	14.90	1.71	1.54	-3.38	-2.48	8.99	21.50	21.50
C6N2H6O2	p-Nitroaniline	13.20	-0.25	-1.13	-4.93	0.07	8.32	25.96	25.96
C6N2H14O2	Lysine	-102.50	-4.70	-6.27	-9.12	-7.88	-19.57	-1.94	-1.94
C8N2H8O2	Isophthalamide	-70.30	6.19	9.30	-3.61	14.61	15.96	16.99	16.99
C8N2H8O2	Teraphthalamide	-69.70	6.19	9.20	-3.70	14.16	15.88	16.55	16.55
C8N2H10O2	N,N-Dimethyl-m-nitroaniline	17.40	0.50	0.78	1.48	-6.56	16.68	26.08	26.08
C8N2H10O2	N,N-Dimethyl-p-nitroaniline	16.10	-1.17	-1.98	0.53	-3.51	15.59	31.05	31.05
C11N2H12O2	Tryptophan	-51.60	-0.59	-3.60	-9.53	-1.76	8.28	3.35	3.35
C2N3H5O2	Imidodicarbonic diamide	-104.40	5.34	9.22	0.89	18.01	25.87	27.26	27.26
C6N3H9O2	Histidine	-63.50	3.98	1.73	-7.90	0.15	14.73	3.04	3.04
C6N4H14O2	Argenine	-84.30	-5.30	2.97	-3.77	-0.45	0.37	7.58	7.58
C3H6O3	1,3,5-Trioxane	-111.32	-7.17	-12.97	-10.52	-8.09	-29.86	-19.00	-19.00
C3H6O3	Methyl hydroxyacetate	-133.10	1.10	1.71	2.06	0.88	-7.84	-1.83	-1.83
C3H8O3	Glycerol	-138.10	-5.29	-5.23	-6.41	-5.24	-23.69	-12.66	-12.66
C4H2O3	Maleic anhydride	-95.20	12.77	10.84	6.71	5.05	18.77	6.64	6.64
C4H6O3	Acetic anhydride	-137.10	-3.12	-1.51	-0.23	2.05	5.38	4.39	4.39
C4H10O3	Trimethoxymethane	-127.10	-2.57	-9.12	-7.38	-4.70	-23.90	-8.87	-8.87
C6H14O3	2,5,8-Trioxanonane	-124.60	0.01	-3.61	2.94	-1.27	-21.11	-10.87	-10.87
C7H6O3	m-Salicylic acid	-112.10	1.93	3.74	-1.30	1.17	0.46	-0.91	-0.91
C7H6O3	o-Salicylic acid	-118.50	3.62	5.09	2.67	5.54	5.62	4.33	4.33
C7H6O3	p-Salicylic acid	-117.70	5.27	6.25	2.56	5.65	4.67	3.11	3.11
C7H14O3	2,3-Butanediol, 2,3-dimethyl-, monoformate	-161.70	5.95	4.80	4.95	12.29	13.94	39.87	39.87
C10H14O3	Trimethoxymethyl benzene	-103.60	1.17	-1.36	-6.07	6.57	-6.04	5.37	5.37
C10H22O3	1-tert-Butoxy-3-propoxy-2-propanol	-169.20	-1.59	-3.72	3.46	8.34	-6.48	17.44	17.44
C11H24O3	1-Butoxy-3-tert-butyl-2-propanol	-172.80	-1.81	-3.90	2.94	7.68	-9.30	15.53	15.53
C14H10O3	Benzoic acid, anhydride	-76.30	8.47	12.13	5.83	13.61	15.48	10.00	10.00
CNH3O3	Methyl nitrate	-29.11	-2.33	-7.74	0.68	-3.37	-2.29	16.61	16.61
C2NH3O3	Oxamic acid	-132.00	7.01	11.38	-0.86	6.21	5.08	7.82	7.82
C2NH5O3	Ethyl nitrate	-36.83	-1.97	-7.03	2.88	0.37	-0.53	18.85	18.85
C3NH7O3	Serine	-133.50	-2.72	-3.84	-8.28	-7.17	-16.96	-7.83	-7.83
C4NH3O3	2-Nitrofuran	-6.90	3.51	2.57	1.90	-3.58	21.53	14.69	14.69
C4NH9O3	Threonine	-140.50	-1.87	-2.24	-6.90	-3.14	-12.36	-1.50	-1.50
C6NH5O3	m-Nitrophenol	-25.22	0.00	0.97	-1.17	-4.45	7.67	13.75	13.75
C6NH5O3	o-Nitrophenol	-30.78	-0.20	-0.37	1.93	-2.58	10.47	22.92	22.92
C6NH5O3	p-Nitrophenol	-27.41	-0.69	-0.77	-1.11	-4.40	7.72	16.13	16.13
C9NH11O3	Tyrosine	-111.60	-5.18	-5.36	-10.01	-6.43	-10.04	-5.44	-5.44
C4N2H4O3	Barbituric acid	-121.80	-9.45	-10.40	-13.14	-2.30	13.86	2.96	2.96
C4N2H8O3	Asparagine	-137.80	-3.85	-3.31	-10.00	1.02	-5.45	7.32	7.32
C4N2H8O3	GLY-GLY	-136.40	1.57	2.14	-1.04	2.58	-0.76	7.29	7.29
C5N2H10O3	Glutamine	-142.40	-3.02	-2.78	-9.30	0.88	-6.29	8.62	8.62
C6N2H12O3	ALA-ALA	-152.40	3.97	4.00	-0.22	8.37	9.12	18.12	18.12
C9N2H6O3	8-Hydroxy-5-nitroquinoline	-0.41	-0.32	-0.52	-3.72	-4.24	13.24	12.03	12.03
C10N2H16O3	PRO-PRO	-131.40	-4.76	-9.47	-11.97	-11.00	1.31	-4.69	-4.69
C10N2H20O3	VAL-VAL	-160.60	-9.38	-8.53	-13.12	-0.71	-3.51	21.28	21.28
C12N2H24O3	ILE-ILE	-176.50	-2.41	-1.64	-5.13	4.55	0.89	31.72	31.72
C12N2H24O3	LEU-LEU	-177.10	-3.72	-3.00	-6.49	1.31	-0.96	26.78	26.78
C3N3H3O3	1,3,5-Triazine-2,4,6(1H,3H,5H)-trione	-134.81	3.30	3.88	-4.07	10.24	37.76	15.77	15.77
C6N3H9O3	1,3,5-Trimethyl-s-triazine-2,4,6-trione	-141.10	8.42	12.01	10.99	20.07	63.50	39.47	39.47
C6N3H9O3	2,4,6-Trimethoxy-s-triazine	-70.10	-3.17	1.11	0.90	-11.19	27.27	-29.91	-29.91
C2H2O4	Oxalic acid	-175.00	15.45	18.75	7.53	0.41	5.23	4.40	4.40
C2H6O4	Dioxybismethanol	-124.50	4.53	5.73	-0.72	-3.71	-14.81	-4.69	-4.69
C4H4O4	1,4-Dioxan-2,5-dione	-146.30	-0.99	-3.29	-5.30	-10.19	-6.07	-8.13	-8.13
C4H6O4	Dimethyl oxalate	-169.52	11.19	12.22	9.30	7.50	7.19	5.42	5.42
C4H8O4	1,3,5,7-Tetroxane	-148.24	-7.20	-19.43	-12.60	-14.74	-40.42	-20.24	-20.24
C5H8O4	Dimethyl malonate	-176.35	1.61	-0.46	4.26	5.18	-0.21	5.93	5.93
C5H8O4	Ethylmalonic acid	-203.10	7.68	10.48	5.34	8.44	4.12	12.90	12.90
C5H8O4	Methylene diacetate	-186.58	-0.24	-2.29	2.80	5.90	-0.49	8.63	8.63
C5H12O4	Tetramethoxymethane	-173.80	3.13	-5.30	-13.54	-4.41	-25.35	-7.46	-7.46
C6H10O4	1,1-Diacetoxyethane	-194.20	-2.00	-2.47	3.39	7.79	5.63	13.75	13.75
C6H10O4	Dimethyl methylmalonate	-183.69	3.54	3.50	4.82	9.31	3.88	11.55	11.55
C7H12O4	2,2-Diacetoxypropane	-199.30	-1.67	-5.09	3.72	10.52	14.93	28.26	28.26
C7H12O4	Diethyl malonate	-190.10	-0.36	-1.44	6.23	9.16	1.74	8.97	8.97
C7H12O4	Dimethyl dimethylmalonate	-191.86	6.94	7.53	6.83	15.26	11.45	25.22	25.22
C7H16O4	3,5,7,9-Tetraoxyundecane	-177.10	-1.65	-12.20	0.14	-6.38	-29.58	-10.06	-10.06
C8H16O4	12-Crown-4	-150.80	-12.06	-20.88	-2.24	-6.61	-34.37	-15.31	-15.31
C10H6O4	5,8-Dihydroxy-1,4-naphthalenedione	-119.30	-1.03	2.43	-2.57	1.92	13.30	7.89	7.89
C10H10O4	Dimethyl isophthalate	-150.40	6.48	5.67	6.04	11.62	6.68	13.83	13.83
C10H10O4	Dimethyl phthalate	-144.90	4.29	5.02	2.73	8.98	7.31	6.58	6.58
C10H22O4	1-(tert-Butyldioxy)-3-propoxy-2-propanol	-157.00	1.20	5.41	8.47	11.01	6.38	27.42	27.42
C11H12O4	Benzal diacetate	-167.30	6.59	6.91	10.32	16.75	15.27	21.36	21.36
C11H24O4	1-Butoxy-1-tert-butyldioxy-2-propanol	-161.30	-4.16	0.57	-0.98	7.15	1.42	22.29	22.29
C12H14O4	1,1-Ethanediol, 2-phenyl-, diacetate	-167.30	-1.99	-2.10	3.77	9.37	5.82	16.39	16.39
C12H14O4	Benzyl diacetate	-161.77	-7.60	-7.65	-2.04	3.79	-0.29	10.69	10.69
C14H6O4	1,4,9,10-Anthracenetetrone	-49.95	-4.28	-0.07	-19.95	-11.19	8.27	-12.22	-12.22
C14H8O4	1,4-Dihydroxy-9,10-anthracenedione	-112.60	-0.08	4.13	-3.59	4.59	17.01	13.89	13.89
C14H10O4	Diphenyl oxalate	-104.50	11.86	17.34	8.82	15.19	25.53	7.29	7.29
C14H12O4	Dimethyl naphthalene-2,6-dicarboxylate	-132.70	5.82	4.31	3.43	11.12	7.56	8.52	8.52
C18H30O4	p-Diacetylbenzene diethyl ketal	-189.70	-3.01	-5.08	5.13	21.98	10.52	38.54	38.54
C4NH7O4	Aspartic acid	-185.90	-0.38	-0.38	-4.61	-1.43	-8.97	3.40	3.40
C5NH9O4	Glutamic acid	-189.70	-2.51	-2.90	-6.09	-3.14	-12.00	2.62	2.62
C6NH5O4	4-Nitrocatechol	-69.31	-0.02	1.62	-2.91	-5.28	6.42	11.53	11.53
C7NH5O4	p-Nitrobenzoic acid	-68.70	0.09	1.83	-1.74	-4.24	6.55	21.58	21.58
CN2H2O4	Dinitromethane	-13.30	5.08	5.96	8.82	1.26	16.10	41.12	41.12
C6N2H4O4	m-Dinitrobenzene	11.30	5.95	5.99	6.17	-2.23	21.67	47.24	47.24
C6N2H4O4	o-Dinitrobenzene	20.20	-2.95	-2.91	-2.73	-11.13	12.77	38.34	38.34
C6N2H4O4	p-Dinitrobenzene	13.30	4.01	4.83	4.53	-3.32	19.83	45.34	45.34
C7N2H6O4	2,4-Dinitrotoluene	7.93	0.84	-1.29	0.59	-4.49	18.10	40.83	40.83
C7N2H6O4	Dinitrophenylmethane	8.30	11.61	12.74	10.06	8.76	24.35	47.87	47.87
C22N2H20O4	N,N'-Bis(m-methoxyphenyl) terephthalamide	-81.30	-5.67	-9.30	-6.02	12.28	24.54	19.42	19.42
C22N2H20O4	N,N'-Bis(o-methoxyphenyl) terephthalamide	-74.20	-8.72	-9.17	-13.00	7.28	16.22	6.17	6.17
C22N2H20O4	N,N'-Bis(p-methoxyphenyl) terephthalamide	-76.60	-6.23	-8.25	-11.66	5.78	19.28	9.08	9.08
CN3H3O4	Methyldinitramine	10.30	1.17	-3.54	14.00	4.81	49.36	42.71	42.71
C3H4O5	Tartronic acid	-227.50	7.42	11.88	1.06	2.55	-3.44	0.97	0.97
C5H10O5	1,3,5,7,9-pentaoxecane	-186.38	-12.75	-29.73	-17.74	-17.61	-54.62	-22.68	-22.68
C8H18O5	3,5,7,9,11-Pentaoxa-tridecane	-216.52	-8.24	-22.52	-8.80	-11.53	-44.95	-14.16	-14.16
C10H20O5	15-Crown-5	-191.10	-17.11	-25.94	-1.12	-8.97	-43.84	-17.57	-17.57
C6N2H12O5	SER-SER	-211.60	-15.17	-15.35	-20.58	-11.12	-25.92	-9.37	-9.37
C8N2H16O5	THR-THR	-230.20	-11.90	-12.42	-14.85	-3.12	-12.31	12.61	12.61
C7H10O6	Trimethyl methanetricarboxylate	-252.08	2.13	0.83	2.90	7.45	2.54	9.44	9.44
C10H16O6	Triethyl methanetricarboxylate	-280.37	6.56	6.64	13.45	21.22	13.09	21.74	21.74
C11H18O6	Triethyl 1,1,1-ethanetricarboxylate	-286.19	5.82	9.15	11.10	25.69	18.67	33.18	33.18
CN3HO6	Trinitromethane	-3.20	11.02	12.52	9.60	-1.61	28.06	61.78	61.78
C2N3H3O6	1,1,1-Trinitroethane	-12.40	11.59	14.24	6.44	2.29	33.34	68.69	68.69
C7N3H5O6	2,4,6-Trinitrotoluene	12.90	-2.13	-3.87	-0.29	-9.75	28.11	63.29	63.29
C9NH9O7	2-(Diacetoxymethyl)-5-nitrofuran	-184.40	0.78	2.32	3.41	2.35	29.16	23.00	23.00
C8N2H11O7	ASP-ASP	-269.00	-11.10	-7.96	-13.12	-9.36	-8.63	6.98	6.98
C7N3H5O7	2,4,6-Trinitroanisole	-5.80	-10.06	-12.47	-6.72	-17.61	18.16	45.52	45.52
C8N3H7O7	2,4,6-Trinitrophenetole	-20.10	-4.62	-6.87	0.91	-10.10	27.82	56.72	56.72
C18H22O8	Tetraethylpyromellitate	-353.00	16.67	19.28	21.95	37.67	35.44	38.83	38.83
C22H30O8	Tetrapropyl 1,2,4,5-benzene tetracarboxylate	-370.00	12.02	19.77	21.64	36.21	26.22	33.60	33.60
CN4O8	Tetranitromethane	18.50	9.81	15.15	-0.44	-12.23	34.40	76.32	76.32
C3N3H5O9	Glycerol trinitrate	-64.70	-17.71	-34.69	-5.31	-13.39	-9.26	57.93	57.93
C5N4H8O12	Pentaerythritol tetranitrate	-92.50	-17.07	-39.07	0.43	-3.52	-3.15	93.81	93.81
C2N6O12	Hexanitroethane	42.80	4.45	15.20	-12.62	-14.84	42.99	121.87	121.87
C4N7H5O12	Bis(2,2,2-trinitroethyl)-amine	11.30	12.81	18.38	1.33	-6.07	49.03	130.98	130.98
CF	Fluoromethylidyne	61.00	-16.40	-12.93	-21.99	-7.51	-23.41	-22.79	-22.79
CH2F	Fluoromethyl, cation	200.30	1.51	1.05	-12.24	-0.05	-19.97	-17.55	-17.55
CH3F	Fluoromethane	-56.80	7.42	3.24	3.91	2.98	-4.24	-4.13	-4.13
C2HF	Fluoroacetylene	30.00	-6.48	-8.55	-17.05	-11.91	-14.81	-14.37	-14.37
C2H3F	Fluoroethylene	-32.50	0.23	-0.79	1.00	3.88	-1.58	-2.05	-2.05
C2H4F	CH3CHF, cation	166.00	-0.52	-2.10	-5.57	6.83	-8.97	-1.32	-1.32
C2H5F	Fluoroethane	-62.90	3.64	0.96	3.70	2.65	-3.43	-2.24	-2.24
C3H7F	2-Fluoropropane	-69.40	-0.34	-1.93	2.46	2.56	-0.42	2.77	2.77
C6H5F	Fluorobenzene	-27.76	3.16	3.44	4.66	7.45	4.38	2.44	2.44
C6H11F	Fluorocyclohexane	-80.45	6.09	2.85	5.14	6.27	-4.05	3.99	3.99
C9H19F	1-Fluorononane	-101.20	6.66	4.59	6.92	3.06	-13.25	2.68	2.68
CNF	Cyanogen fluoride	8.60	-8.97	-8.86	-9.60	-2.12	-12.99	-10.97	-10.97
CHOF	HCOF	-90.00	5.48	5.60	3.25	1.17	-2.96	1.16	1.16
C2H3OF	Acetyl fluoride	-106.40	5.47	5.73	8.38	7.69	7.59	9.87	9.87
C7H5O2F	p-Fluorobenzoic acid	-118.40	6.28	7.18	5.44	9.41	6.25	5.14	5.14
CN2HO4F	Fluorodinitromethane	-56.10	10.27	12.05	10.54	5.88	22.10	37.87	37.87
C7N2H5O4F	Fluorodinitrophenylmethane	-16.90	-4.96	-2.19	-6.86	-4.29	16.24	31.38	31.38
CF2	Difluoromethylene	-45.00	-24.58	-18.03	-26.75	-4.11	-22.98	-20.23	-20.23
CHF2	Difluoromethyl, cation	142.40	6.58	4.45	-10.23	3.07	-20.56	-10.01	-10.01
CH2F2	Difluoromethane, cation	185.20	-7.51	-12.14	-17.12	-5.98	-34.32	-7.61	-7.61
CH2F2	Difluoromethane	-108.13	10.05	3.39	4.14	4.35	-7.99	-3.67	-3.67
C2F2	Difluoroacetylene	5.00	-10.73	-14.18	-19.60	-16.60	-24.63	-26.02	-26.02
C2H2F2	gem-Difluoroethylene	-80.50	6.92	3.87	5.19	7.47	-2.22	-3.18	-3.18
C2H3F2	CH3CF2, cation	107.00	7.56	5.36	1.68	15.17	-1.75	9.54	9.54
C2H4F2	1,1-Difluoroethane	-118.80	5.54	1.75	5.63	6.84	0.16	5.32	5.32
C6H4F2	1,2-Difluorobenzene	-67.65	-0.86	-0.65	1.19	4.44	1.12	-3.01	-3.01
C6H4F2	1,3-Difluorobenzene	-73.90	2.43	1.44	5.09	10.48	5.91	2.89	2.89
C6H4F2	1,4-Difluorobenzene	-73.30	2.40	2.00	5.09	9.92	5.23	2.18	2.18
C4NH9F2	t-Butyldifluoroamine	-46.00	10.10	8.31	6.33	14.37	17.01	24.85	24.85
C7NH7F2	N,N'-Difluorobenzylamine	1.79	8.37	7.27	7.62	12.30	9.33	9.50	9.50
COF2	Carbonyl fluoride	-152.70	13.86	13.01	10.48	11.08	6.40	14.08	14.08
CF3	Trifluoromethyl, cation	99.30	7.41	2.60	-6.03	0.23	-17.24	1.56	1.56
CF3	Trifluoromethyl	-112.40	-11.36	-13.45	-26.28	-19.72	-30.41	-24.69	-24.69
CF3	Trifluoromethyl, anion	-163.40	-26.24	-25.99	-19.41	-15.44	-15.43	-15.42	-15.42
CHF3	Trifluoromethane, cation	151.90	-1.92	-7.01	-9.92	-4.93	-32.28	5.21	5.21
CHF3	Trifluoromethane	-166.30	9.16	3.63	1.20	4.30	-6.22	2.45	2.45
C2HF3	Trifluoroethylene	-117.30	-4.65	-7.71	-7.76	-4.22	-13.31	-13.84	-13.84
C2H2F3	CF3CH2, cation	114.00	-0.43	-1.70	-3.66	8.30	0.34	7.16	7.16
C2H2F3	CH2F.CF2, cation	81.00	9.09	3.43	0.36	11.67	-11.99	1.37	1.37
C2H2F3	CF3CH2.	-123.60	-10.00	-14.08	-15.16	-10.00	-9.75	-7.63	-7.63
C2H3F3	1,1,1-Trifluoroethane	-178.90	4.15	2.30	2.60	6.58	6.21	14.49	14.49
C7H5F3	(Trifluoromethyl)-benzene	-138.87	1.37	-0.44	-2.51	3.79	4.44	11.11	11.11
C7H5F3	Trifluoromethylbenzene	-143.20	5.75	3.95	1.93	8.14	8.71	15.48	15.48
C2NF3	Trifluoroacetonitrile	-118.40	0.03	-2.47	-2.34	3.30	-1.15	5.15	5.15
C2NF3	Trifluoromethylisocyanide	-99.70	-12.10	-7.59	-7.46	3.35	10.89	9.19	9.19
C2HO2F3	Trifluoroacetic acid	-243.00	1.75	3.94	-2.77	-1.09	0.24	4.80	4.80
CF4	Carbon tetrafluoride	-223.30	7.36	4.21	-5.29	-1.83	-2.46	9.08	9.08
C2F4	Tetrafluoroethylene	-157.90	-8.56	-11.23	-12.49	-10.36	-17.28	-17.84	-17.84
C6H2F4	1,2,4,5-Tetrafluorobenzene	-154.60	-2.23	-3.19	1.40	7.02	2.28	-4.66	-4.66
C7H4F4	1-Fluoro-3-(trifluoro-methyl)benzene	-189.35	6.01	3.43	3.57	11.84	10.99	16.89	16.89
C6N2H10F4	N,N,N',N'-tetrafluoro-1,1-cyclohexanediamine	-41.60	7.09	3.13	-2.47	9.94	4.95	16.84	16.84
C6N2H12F4	N,N,N',N'-Tetrafluoro-4-methyl-1,2-pentane	-52.80	4.97	2.96	5.11	11.32	5.35	26.33	26.33
C7N2H14F4	1,1-Bis(difluoroamine)heptane	-52.80	1.67	0.84	-0.17	4.99	-5.29	10.28	10.28
COF4	Perfluoromethanol	-182.80	5.37	2.04	4.00	-4.52	4.99	19.41	19.41
CO2F4	Bis(fluoroxy)perfluoromethane	-134.90	-2.42	-5.27	5.23	-12.92	5.33	22.44	22.44
C6HF5	Pentafluorobenzene	-192.50	-4.41	-5.43	-0.61	3.78	0.40	-9.28	-9.28
C7H3F5	2,3,4,5,6-Pentafluorotoluene	-201.60	-4.03	-4.38	-0.38	4.59	3.18	-5.05	-5.05
CNF5	Pentafluoromethylamine	-169.00	9.02	6.90	2.33	1.05	11.68	5.62	5.62
CN3F5	Pentafluoroguanidine	22.87	-3.95	-6.97	-6.29	-5.07	-4.66	-16.75	-16.75
C6HOF5	Pentafluorophenol	-228.80	-7.01	-6.08	-5.79	-2.57	-3.99	-19.12	-19.12
C2F6	Hexafluoroethane	-321.20	9.32	6.85	2.02	3.35	7.89	21.52	21.52
C4F6	Perfluorobutadiene	-253.40	9.91	7.10	8.92	14.30	7.62	3.31	3.31
C6F6	Hexafluorobenzene	-242.50	6.26	5.43	10.41	13.11	11.22	-1.06	-1.06
CN2F6	Hexafluorodimethylamine	-108.83	3.28	1.49	-2.03	-1.48	12.17	-2.87	-2.87
C2OF6	Dimethyl perfluoroether	-368.95	2.79	-4.93	-16.17	-12.11	-11.55	11.42	11.42
C3OF6	Perfluoroacetone	-342.60	5.49	6.55	-1.50	2.50	10.89	20.55	20.55
C7H6O4F6	Hexafluoropentanedioic acid, dimethyl ester	-460.47	0.92	5.30	12.39	19.55	27.53	40.56	40.56
CN3F7	Heptafluoromethane triamine	-47.83	-5.18	-6.80	-11.48	-10.38	4.72	-11.10	-11.10
C3F8	Perfluoropropane	-426.15	15.88	13.77	10.72	11.70	22.56	41.54	41.54
C4F8	Perfluorobut-2-ene	-389.90	5.52	1.03	2.76	10.13	13.41	23.71	23.71
C4F8	Perfluorocyclobutane	-369.50	-5.85	-10.77	-12.77	-9.79	2.12	5.66	5.66
C7F8	Octafluorotoluene	-356.80	5.37	3.50	6.33	14.10	17.79	16.18	16.18
CN4F8	Octafluoromethanetetramine	0.37	-3.56	-6.02	-15.50	-5.93	-0.57	-4.41	-4.41
C3O2F8	Perfluorodimethoxymethane	-520.60	4.03	-6.41	-22.50	-15.10	-14.66	18.55	18.55
C4F10	n-Perfluorobutane	-515.30	6.45	5.41	3.24	4.60	21.34	45.94	45.94
C6F10	Decafluorocyclohexene	-461.90	-1.79	-4.23	6.74	9.93	28.00	38.58	38.58
C5NF11	Undecafluoropiperidine	-478.90	-2.53	-3.20	5.16	-1.75	41.79	42.08	42.08
C2N5F11	Tetrakis(difluoroamine)-N-1,1-trifluorodimethyl	-84.40	-7.16	-7.97	-18.77	-19.02	17.25	-1.31	-1.31
C6F12	Dodecafluorocyclohexane	-590.50	1.65	2.11	10.63	8.37	41.23	67.67	67.67
C6OF14	Bis-(n-perfluoropropyl ether)	-769.30	7.26	7.86	3.17	10.05	29.81	65.59	65.59
C6NF15	Perfluorotriethylamine	-750.10	2.46	6.64	-5.36	-11.87	41.44	75.83	75.83
C7F16	Perfluoroheptane	-809.13	5.40	9.43	8.63	11.51	46.58	91.32	91.32
C9F16	cis-Perfluorobicyclo[4,3,0]nonane	-767.73	-7.52	-4.34	8.00	15.45	58.42	102.53	102.53
C9F16	trans-Perfluorobicyclo[4,3,0]nonane	-768.88	-6.32	-3.62	7.70	15.51	59.67	99.56	99.56
C9F18	Perfluoro 3-ethyl 2,4 dimethyl pent-2-en	-897.06	-4.00	-1.44	-8.53	10.63	48.66	119.28	119.28
C10F18	Perfluoro cis decalin	-866.18	-7.34	-1.04	12.27	21.07	75.42	130.55	130.55
C8OF18	Perfluoro-di(n-butyl) ether	-951.05	-8.31	-5.92	-8.31	-2.28	30.96	77.86	77.86
C10F22	Perfluoro-2,7-dimethyloctane	-1108.80	0.77	9.47	5.49	12.80	69.61	145.71	145.71
C12NF27	Perfluorotributylamine	-1334.50	-2.68	2.91	2.14	-0.28	100.78	164.01	164.01
CP	Carbon monophosphide	107.50	11.67	25.17	6.85	4.94	16.58	31.62	14.15
CPH	Methinophosphide	52.70	4.78	5.64	-12.48	-6.26	-5.33	9.57	-10.50
CPH	Methinophosphine	35.80	21.68	22.54	4.42	10.64	11.57	26.47	6.40
CPH5	Methylphosphine	-7.00	-5.55	0.40	0.83	-2.48	5.80	0.04	-7.72
C2PH5	Phosphetethene	28.40	-3.49	-6.92	-19.73	-12.38	-5.17	-10.10	-27.65
C2PH7	Dimethylphosphine	-15.00	-3.96	-2.80	-6.93	-4.35	3.33	-2.65	-16.55
C2PH7	Ethylphosphine	-12.00	-4.25	0.67	2.56	0.30	8.11	-1.59	-9.12
C3PH9	Trimethylphosphine	-22.50	-0.84	-7.76	-16.42	-7.36	0.46	-5.65	-25.73
C3PH10	Protonated trimethylphosphine	114.00	-15.19	-10.80	-16.34	-5.38	-11.61	10.47	22.33
C4PH11	Diethylphosphine	-25.00	1.38	-0.46	-3.75	1.64	6.64	-6.31	-20.08
C18PH15	Triphenylphosphine	78.50	-5.53	-10.99	-13.60	11.74	20.61	-11.23	-27.13
C5PNH14	(CH3)2P=NEt	-24.60	3.72	-4.67	-18.03	2.89	-20.30	-12.19	23.81
C5PNH14	Trimethylphosphine-N-ethylimine	-21.10	-1.64	-11.62	-21.72	-1.09	-23.80	-15.68	22.19
C6PN3H18	Hexamethylphosphorous triamide	-32.00	23.76	0.72	-14.32	-10.79	31.24	20.71	-15.15
C12PN3H30	Tris(diethylamino)phosphine	-54.70	7.28	-12.95	-13.87	-18.65	18.74	29.23	-9.52
C3PH9O	Trimethylphosphine oxide	-102.20	15.03	6.53	-2.12	19.41	0.60	-3.34	59.28
C18PH15O	Triphenyl phosphine oxide	13.10	1.20	-4.89	-19.56	20.71	-7.93	-24.33	48.27
CPH5O3	Methylphosphonic acid	-204.40	0.38	9.64	-10.03	-4.69	-21.95	-12.08	51.58
C2PH7O3	Ethylphosphonic acid	-210.10	5.30	11.27	-5.60	0.47	-18.71	-11.98	50.94
C3PH9O3	Trimethyl phosphite	-168.30	10.90	11.06	-2.89	-14.01	-17.42	-7.98	-35.78
C6PH15O3	Triethyl phosphite	-195.90	-9.17	9.96	5.39	-12.71	-11.32	5.38	-19.96
C8PH19O3	Di-isopropyl ethylphosphonate	-236.40	13.13	4.60	18.40	30.37	12.80	15.31	75.90
C9PH21O3	Tri-isopropyl phosphite	-223.30	-8.85	2.44	16.02	10.50	28.88	32.12	0.76
CPH4O4	Methyl phosphate anion	-288.70	5.72	3.97	1.15	6.39	-15.88	-28.87	61.51
CPH5O4	Methyl phosphate	-247.30	-1.85	6.10	-13.25	-13.17	-30.19	-24.28	44.54
C2PH4O4	Ethylene phosphate anion	-274.20	-0.15	-5.00	-2.09	1.65	-16.77	-31.05	52.97
C2PH5O4	(C2H4)PO4H	-227.40	-10.56	-7.10	-16.16	-20.47	-33.41	-25.12	35.67
C2PH5O4	Ethylene phosphate	-233.20	-4.86	-3.20	-10.88	-14.96	-29.14	-18.76	38.74
C2PH6O4	Dimethyl phosphate anion	-285.50	11.35	4.38	5.52	11.49	-9.24	-27.15	62.11
C2PH7O4	Dimethyl hydrogen phosphate	-247.00	7.49	8.02	-3.82	-4.17	-19.49	-16.93	49.35
C3PH8O4	Methyl ethyl phosphate anion	-292.30	9.82	2.35	6.82	13.57	-8.92	-25.06	63.99
C3PH9O4	Trimethyl phosphate	-242.60	11.07	4.42	1.24	2.55	-14.89	-16.10	49.20
C6PH15O4	Triethyl phosphate	-273.40	16.04	6.86	14.49	21.09	-2.91	-0.19	63.78
C12PH27O4	Tri-n-butyl phosphate	-302.70	15.04	7.56	13.84	17.95	-14.61	-0.39	65.01
C18PH15O4	Triphenyl phosphate	-144.40	-19.62	-5.34	0.07	9.34	3.91	-12.12	47.94
C3PN3O4	PO(OCN)3	-161.80	-24.43	-13.77	-43.35	-0.34	-6.42	2.26	76.45
C2PH7O5	(C2H4)(PO4H2)-OH	-286.30	-1.55	-15.87	-45.39	-30.91	-72.61	-3.30	42.31
C3PH8O5	(C2H4)(PO4H)-OMe, anion	-328.60	23.65	-3.56	-15.82	-3.44	-37.04	0.96	67.55
CPH3OF2	Methylphosphonodifluoride	-233.23	6.03	7.77	0.17	7.90	5.55	-14.32	86.01
CP3H6O10	Methyl triphosphate anion	-724.70	10.05	13.71	-12.63	-5.24	-63.59	-62.44	180.25
CP3H7O10	Methyl triphosphate	-637.30	-21.91	6.02	-50.34	-54.41	-102.17	-74.18	140.37
CS	Carbon sulfide	67.00	15.54	22.96	25.33	30.32	27.84	33.76	37.45
CH2S	Thioformaldehyde	24.30	9.61	13.29	3.01	13.27	5.63	9.94	3.52
CH3S	Methanethio radical	34.20	-8.11	-7.43	-11.45	-7.11	-6.71	-7.29	-12.61
CH4S	Thiomethanol	-5.40	0.21	2.04	-0.53	-0.14	1.06	0.86	-1.90
C2H3S	C2H3S	53.00	-8.70	-8.52	-10.91	-5.22	-10.18	-10.12	-16.67
C2H4S	Thiirane	19.70	3.94	5.36	1.39	9.09	11.01	9.33	-0.88
C2H6S	Dimethyl thioether	-8.90	1.54	3.68	-6.36	-2.08	-0.47	0.33	-8.19
C2H6S	Thioethanol	-11.00	0.26	0.78	1.52	2.25	0.37	0.80	-2.42
C3H6S	Thietane	4.40	1.41	0.35	-3.28	3.06	2.79	-0.02	-9.53
C3H8S	1-Propanthiol	-16.20	0.42	0.93	1.73	2.09	-1.21	1.50	-2.00
C3H8S	Isopropanthiol	-18.10	0.03	-1.26	2.63	4.77	2.46	5.53	1.87
C3H8S	Methylethylthioether	-14.20	1.35	2.34	-4.49	0.10	-1.41	0.12	-8.86
C4H4S	Thiophene	27.60	2.04	3.00	2.02	3.07	-0.21	3.58	-1.18
C4H6S	2,3-Dihydrothiophene	21.80	-9.33	-10.26	-12.10	-8.43	-11.67	-9.48	-18.03
C4H6S	2,5-Dihydrothiophene	20.90	-7.62	-9.65	-12.31	-6.11	-8.28	-8.05	-16.66
C4H8S	cis Dimethylthiirane	2.70	4.91	3.86	5.06	13.22	15.06	13.81	2.04
C4H8S	Tetrahydrothiophene	-8.10	-2.16	-4.15	-7.99	-2.30	-8.46	-6.28	-16.11
C4H8S	trans dimethylthiirane	0.90	5.69	4.69	6.09	14.21	15.84	14.79	3.00
C4H10S	Butanethiol	-21.10	0.29	0.87	1.64	1.59	-3.16	1.69	-1.85
C4H10S	Diethyl thioether	-19.89	0.11	0.65	-3.12	0.67	-2.24	1.25	-8.19
C4H10S	Methylpropylthioether	-19.50	1.65	2.62	-4.18	0.05	-2.88	0.94	-8.33
C5H10S	Cyclopentanthiol	-11.40	-4.93	-7.48	-4.67	-3.40	-9.35	-6.43	-10.68
C5H10S	Thiacyclohexane	-15.12	-0.79	-2.71	-6.06	-0.66	-8.81	-2.76	-12.97
C6H6S	Thiophenol	26.90	-3.80	-2.84	1.33	0.70	-1.24	-0.84	-3.55
C6H12S	Cyclohexanethiol	-22.96	-0.68	-3.39	-1.60	1.15	-7.53	1.39	-2.92
C6H14S	2,3-Dimethyl-2-butanethiol	-35.34	2.09	-1.45	4.62	10.68	8.87	26.79	21.74
C6H14S	2-Methyl-2-pentanethiol	-35.37	0.72	-2.45	4.30	7.89	4.82	18.56	14.23
C6H14S	Butyl ethyl sulfide	-30.30	1.92	1.78	-1.80	2.31	-5.17	1.55	-8.23
C6H14S	Methyl pentyl sulfide	-29.10	1.16	2.25	-4.57	-1.19	-6.99	1.11	-8.20
C7H8S	Methyl phenyl sulfide	23.25	-2.10	-0.39	-3.51	-0.09	-2.23	0.61	-7.65
C7H8S	Toluenethiol	23.60	-3.33	-2.71	-0.97	1.35	-1.29	0.16	-3.42
C7H14S	3(tert-Butyl)-1-propene	-11.10	-0.13	-3.72	0.79	9.48	6.40	17.12	7.30
C7H16S	1-Heptanethiol	-35.73	-0.30	0.51	1.29	-0.07	-9.11	2.16	-1.39
C8H10S	Benzyl methyl sulfide	19.00	-0.98	0.06	-5.71	0.43	-1.85	0.93	-8.46
C8H10S	Ethyl phenyl sulfide	18.40	-2.68	-2.28	-1.76	1.81	-3.57	0.11	-8.58
C8H18S	Di-tert-butyl sulfide	-45.05	-1.15	-8.11	2.28	11.68	11.16	31.46	21.37
C8H18S	Diisobutyl sulfide	-42.90	3.81	2.77	-0.56	5.59	-0.96	14.58	3.00
C12H10S	Diphenyl sulfide	55.30	-1.10	-1.28	-1.34	3.76	-2.07	0.19	-8.62
CNHS	Hydrogen isothiocyanate	30.00	1.99	6.17	1.24	9.52	-2.65	23.40	13.40
C2NH3S	Methyl isothiocyanate	27.10	3.98	7.64	6.56	9.00	0.46	20.41	9.72
C2NH3S	Methyl thiocyanate	38.33	-9.45	-3.63	-10.58	-9.40	-15.58	-4.82	-14.52
C2NH5S	Ethanethioamide	2.30	3.84	0.14	-2.74	18.03	4.95	19.20	10.01
C4NH5S	4-Methylthiazole	26.71	2.76	2.89	2.02	3.72	4.28	2.26	-4.59
C7NH5S	Benzothiazole	48.80	2.76	3.16	2.03	5.17	4.99	1.28	-6.84
C7NH8S	Benzenecarbothioamide	35.33	-0.91	-2.72	-1.07	4.74	-1.20	3.52	-2.90
C9NH11S	N,N-(Dimethyl)thiobenzamide	32.53	6.42	3.75	7.15	22.29	19.45	29.42	18.15
C12NH9S	Phenothiazine	66.49	-13.39	-15.51	-15.71	-4.62	-4.51	-4.95	-15.80
CN2H4S	Thiourea	5.50	3.00	0.01	-9.49	20.49	4.35	23.51	12.48
C5N2H12S	Tetramethylthiourea	5.47	9.08	5.17	9.51	22.55	27.56	38.91	25.66
C10N5H19S	4,6-Bis(isopropylamino)-2-methylmercapto)-s-tri	1.60	3.63	10.56	-0.53	5.06	44.48	13.87	3.09
CSO	Carbon oxysulfide	-33.85	9.23	8.18	8.65	10.09	4.87	22.66	10.94
C2H2SO	Ethyne sulfenic acid	24.40	-0.57	-0.02	-15.01	-20.63	-19.05	-1.33	-8.37
C2H4SO	Thiolacetic acid	-43.50	-2.64	-4.71	5.48	4.60	4.28	6.91	2.17
C2H6SO	Dimethyl sulfoxide	-36.09	-1.49	3.34	-5.24	-2.73	-3.31	2.47	40.01
C4H8SO	S-Ethylthioacetate	-54.50	0.13	-2.83	3.52	7.99	4.69	8.41	-2.44
C4H10SO	Diethyl sulfoxide	-49.10	1.95	6.11	3.12	3.47	-2.48	5.35	41.37
C6H6SO	Benzenesulfenic acid	-8.10	-0.67	-1.93	-4.07	-7.65	-9.26	3.42	-4.59
C6H14SO	Dipropyl sulfoxide	-60.90	5.00	8.65	6.25	5.26	-3.85	8.51	43.73
C12H8SO	Phenoxathiin	30.07	-11.94	-11.26	-7.41	1.12	1.71	-7.99	-19.28
C12H10SO	Diphenyl sulfoxide	25.60	-2.04	4.48	0.45	6.16	-3.36	-1.45	40.43
C13H8SO	Thioxanthone	22.50	-4.06	-3.48	-2.68	5.35	1.85	2.65	-6.43
C8N2H20SO	Bis-diethylamine sulfoxide	-66.20	6.01	11.40	3.16	-3.74	8.07	33.99	66.45
C2H6SO2	Dimethyl sulfone	-89.10	-2.65	-5.06	-6.50	12.72	18.74	3.36	142.74
C3H8SO2	Methylethyl sulfone	-97.60	2.36	0.41	1.23	18.94	21.75	6.14	144.62
C4H6SO2	2,5-Dihydrothiophene sulfone	-61.10	-7.13	-11.22	-3.82	11.24	14.04	-6.00	131.51
C4H6SO2	Divinyl sulfone	-36.00	-7.18	-6.21	-13.60	10.69	10.59	-15.27	137.35
C4H10SO2	Diethyl sulfone	-102.50	3.78	2.33	5.38	21.57	21.17	5.39	143.00
C4H10SO2	Methyl-i-propyl sulfone	-103.60	3.04	1.25	3.95	21.95	23.92	11.75	148.82
C5H12SO2	Methyl n-butyl sulfone	-109.87	4.48	2.59	3.62	20.45	20.35	9.47	147.43
C5H12SO2	Methyl-t-butyl sulfone	-113.10	6.41	4.22	8.29	28.29	31.29	25.46	160.74
C6H14SO2	Di-n-propyl sulfone	-111.92	3.33	1.47	5.03	20.17	16.93	6.29	142.99
C6H14SO2	Ethyl-t-butyl sulfone	-117.44	7.02	5.36	12.07	29.66	30.26	24.67	159.07
C7H16SO2	Diethoxy ethylthiomethane	-104.40	1.90	-5.72	5.65	10.70	-3.94	8.27	-6.23
C8H10SO2	Benzyl methyl sulfone	-65.00	1.32	-0.58	1.31	20.27	22.84	7.79	144.39
C8H10SO2	p-Tolyl methyl sulfone	-65.27	-4.30	-6.01	-8.79	14.25	17.17	-1.36	144.24
C8H18SO2	Di-i-butyl sulfone	-128.00	10.54	9.33	19.14	31.04	28.25	26.40	159.69
C8H18SO2	Di-n-butyl sulfone	-122.20	3.14	1.82	5.32	19.74	13.53	7.24	143.82
C8H18SO2	Di-tert-butyl sulfone	-130.60	10.66	8.58	21.18	38.12	41.65	49.26	178.88
C8H18SO2	Diisobutyl sulfone	-128.02	8.08	3.91	10.08	27.60	24.40	24.98	160.15
C10H12SO2	(E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzene	-49.90	-6.50	-7.48	-11.35	13.61	13.49	-9.64	142.34
C10H12SO2	1-Methyl-4-(1-methyl-ethenylsulfonyl) benzene	-47.00	-8.22	-7.24	-10.11	14.68	15.34	-8.53	142.79
C11H14SO2	2-Butenyl p-tolyl sulfone	-57.50	-3.26	-4.21	-2.37	18.60	18.15	-1.41	142.48
C11H14SO2	2-Methyl-2-propenyl p-tolyl sulfone	-57.70	-3.42	-5.72	-2.34	20.56	21.33	3.55	146.74
C11H14SO2	3-Butenyl p-tolyl sulfone	-54.00	-1.51	-2.83	-1.64	20.41	18.36	1.28	145.75
C12H10SO2	Diphenyl sulfone	-28.38	2.01	2.97	-2.76	22.40	19.32	-4.60	147.55
C3NH7SO2	Cysteine	-86.10	-3.06	-5.00	-6.43	-2.62	-9.20	0.68	-4.39
C5NH11SO2	Methionine	-98.83	0.86	-0.18	-10.27	-2.25	-10.25	2.97	-6.45
C2H6SO3	Dimethyl sulfite	-115.50	-4.22	-8.87	-1.74	-14.14	-23.89	3.19	50.29
C3H8SO3	(CH3O)(C2H5O)SO	-125.20	-2.97	-7.39	1.16	-9.54	-20.22	7.76	55.17
C4H10SO3	Diethyl sulfite	-131.90	-4.44	-7.98	1.51	-8.20	-19.58	9.24	56.57
C6H14SO3	Dipropyl sulfite	-140.50	-6.63	-9.22	0.07	-10.03	-24.63	8.48	55.60
C8H18SO3	Di-n-butyl sulfite	-149.40	-6.01	-8.21	0.04	-10.44	-28.23	7.74	54.78
C2H6SO4	Dimethyl sulfate	-164.20	0.95	-1.09	-3.19	-7.92	-10.57	-10.44	158.65
C3H9SO4	(CH3O)3SO	-164.10	14.79	1.86	3.28	4.06	-12.42	11.96	123.00
C4H10SO4	Diethyl sulfate	-180.70	1.22	-0.67	0.26	-0.51	-5.02	-2.89	166.74
C6H14SO4	Dipropyl sulfate	-189.30	0.06	-1.61	-1.21	-1.83	-10.25	-4.17	163.92
C8H18SO4	Di-n-butyl sulfate	-198.10	-2.72	-2.40	-2.75	-7.45	-15.66	-4.80	162.79
C4H5SOF3	S-Ethyl trifluorothioacetic acid	-194.90	-0.94	-5.12	-0.80	8.29	3.21	15.08	0.98
CS2	Carbon disulfide	28.00	11.55	20.09	2.96	8.92	-10.52	20.26	8.91
CH4S2	CH3SSH	-0.90	-1.42	-1.15	-1.43	2.63	2.84	-1.67	-3.31
C2H6S2	(CH3)2S=S	4.00	-1.18	-1.30	0.66	14.67	11.19	8.76	28.79
C2H6S2	1,2-Ethanedithiol	-2.30	-0.28	-1.49	1.39	3.46	-1.01	2.88	-4.06
C2H6S2	2,3-Dithiabutane	-5.60	-0.99	0.10	-5.80	0.81	1.42	-0.98	-9.21
C2H6S2	CH3SCH2SH	0.10	-0.83	2.58	-6.74	-2.78	-3.82	0.25	-11.29
C2H6S2	Ethanedithiol-1,2	-2.20	-0.38	-1.58	1.30	3.36	-1.10	2.79	-4.15
C3H8S2	Propane-1,3-dithiol	-7.00	-0.54	-1.61	1.32	3.15	-2.88	2.99	-4.09
C4H10S2	(C2H5S)2	-17.80	0.04	-1.42	-0.78	6.79	1.08	0.39	-9.09
C4H10S2	1,4-Butanedithiol	-12.00	-0.99	-2.12	0.89	2.25	-5.18	3.07	-4.06
C6H14S2	3,6-Dithiaoctane	-19.83	1.75	-1.10	-6.71	3.78	-6.17	1.56	-17.81
C6H14S2	Dipropyl disulfide	-28.04	0.34	-1.04	-0.39	6.50	-2.08	1.68	-8.41
C6H14S2	Ethyl tert-butyl disulfide	-32.80	-0.08	-4.68	2.26	13.28	8.43	16.94	5.61
C7H16S2	Isopropyl tert-butyl disulfide	-39.90	-0.26	-6.21	4.03	16.28	10.84	22.50	10.34
C8H18S2	Di-tert-butyl disulfide	-47.80	0.32	-7.22	5.82	20.05	15.99	34.42	20.90
C8H18S2	Dibutyldisulfide	-37.85	0.03	-1.23	-0.60	5.48	-6.00	2.08	-8.08
C12H10S2	Diphenyl disulfide	58.20	-8.42	-7.82	0.33	6.70	-0.50	-3.36	-14.03
C7NH15S2	Diisopropyldithiocarbamic acid	-4.28	5.08	-0.95	9.17	18.84	15.60	45.26	30.88
C7NH15S2	Dipropyldithiocarbamic acid	-3.63	-2.45	-4.96	3.39	13.72	3.82	28.78	12.91
C2N2S2	S2(CN)2	82.30	-11.07	-3.59	-2.11	-3.99	-18.20	-1.57	-11.85
C2N2S2	Thiocyanogen	82.30	-4.91	5.82	-9.71	-9.69	-24.65	21.66	0.07
C8N2H20S2	Bis-diethylamino disulfide	-16.80	-5.44	-8.87	-0.99	-18.85	1.99	40.73	8.63
C3H4S2O	1,3-Dithiolan-2-one	-30.10	0.23	-4.33	0.68	8.50	2.03	4.70	-14.44
C6N2H12S2O3	CYS-CYS	-122.30	-10.25	-13.60	-11.19	0.78	-4.87	14.28	4.07
C12H10S2O4	Diphenyl disulfone	-115.04	35.62	43.55	110.55	89.40	105.21	74.29	289.09
C2H6S3	2,3,4-Trithiapentane	-3.00	-3.50	-2.26	-6.75	-3.83	-1.68	-2.41	-10.27
C3H2S3	1,3-Dithiol-2-thione	60.50	-10.18	-2.09	-14.74	-1.97	-23.12	-9.63	-24.19
C3H4S3	1,3-Dithiolan-2-thione	22.70	9.24	15.20	0.86	17.61	-2.70	7.09	-11.35
C7H4S3	1,3-Benzodithiole-2-thione	57.84	1.24	9.30	0.00	14.88	-6.72	1.76	-14.64
C7H4S3	3H-1,2-Benzodithiole-3-thione	60.00	0.90	-0.91	0.43	20.36	1.56	6.39	-9.28
C7H8S3	4,5-Tetramethylene-1,3-dithiol-2-thione	29.54	0.45	5.81	-1.64	13.18	-13.73	-0.66	-17.77
CCl	Chloromethylidyne	111.30	-10.98	-9.92	-7.13	-7.79	-11.25	-10.55	-4.75
CHCl	Chloromethylene	80.00	-5.54	-4.06	-2.72	3.16	-2.35	-3.06	0.94
CH3Cl	Methyl chloride	-20.00	3.46	4.94	1.16	5.30	1.03	0.73	-2.52
CH4Cl	CH3ClH(+)	189.00	2.63	-11.96	-8.27	-6.32	1.27	8.00	19.88
C2HCl	Chloroacetylene	51.10	5.85	2.32	-8.34	-4.55	-3.36	3.38	1.44
C2H3Cl	Chloroethylene	8.60	-3.33	-2.76	-2.63	1.10	-2.75	-2.33	-3.69
C2H5Cl	Chloroethane	-26.80	1.27	2.94	0.40	4.71	0.61	0.53	-2.00
C3H5Cl	2-Chloropropene	-5.00	-2.57	-2.34	0.75	3.87	3.41	1.87	1.44
C3H7Cl	1-Chloropropane	-31.60	0.94	2.64	-0.01	4.15	-1.44	0.52	-2.19
C3H7Cl	2-Chloropropane	-34.60	-0.64	0.54	-0.55	4.79	3.24	4.16	2.47
C4H9Cl	1-Chloro-2-methylpropane	-38.10	1.09	3.07	-0.25	5.09	0.46	6.35	3.40
C4H9Cl	2-Chloro-2-methylpropane	-43.00	-2.25	-2.03	-2.07	5.19	8.44	11.90	11.19
C5H11Cl	1-Chloropentane	-41.80	1.11	2.93	0.21	3.51	-4.94	1.26	-1.47
C6H5Cl	Chlorobenzene	13.01	0.06	0.66	1.13	3.59	1.71	0.61	0.39
C7H7Cl	Benzyl chloride	4.50	2.13	4.96	1.26	6.84	2.33	2.48	-0.24
C8H9Cl	1-Chloro-4-ethylbenzene	-0.90	0.59	1.45	2.05	4.53	2.58	4.17	3.91
C10H7Cl	1-Chloronaphthalene	27.50	2.38	2.89	1.74	7.04	7.03	4.83	4.58
C10H7Cl	2-Chloronaphthalene	32.80	-2.66	-3.06	-3.77	0.99	0.56	-2.08	-2.35
CNCl	Cyanogen chloride	31.60	1.35	0.45	-2.26	-0.03	-6.97	3.78	1.64
C7NH8Cl	3-Chloro-4-methylaniline	4.00	-2.88	-2.45	-6.28	1.64	2.37	3.76	3.47
CClO	Carbonyl chloride (COCl)	-15.00	-1.80	-6.99	-14.38	-3.41	-2.20	4.00	-2.32
C2H3ClO	Acetyl chloride	-58.00	-0.45	-0.14	1.14	4.79	7.29	4.11	2.04
C6H5ClO	3-Chlorophenol	-36.60	4.67	4.85	4.84	8.08	7.30	2.51	2.27
C6H5ClO	4-Chlorophenol	-34.80	3.42	4.05	3.14	6.33	5.41	0.47	0.19
C7H5ClO	2-Chlorobenzaldehyde	-15.10	-0.42	2.48	-2.20	-0.98	0.64	0.82	0.48
C7H5ClO	Benzoyl chloride	-26.10	3.24	4.62	1.42	7.63	10.26	4.97	2.60
C2H3ClO2	Chloroacetic acid	-104.00	1.58	2.98	0.97	2.51	-2.20	0.87	-1.26
C7H5ClO2	2-Chlorobenzoic acid	-77.70	4.47	5.38	5.35	8.03	7.51	9.53	10.27
C7H5ClO2	3-Chlorobenzoic acid	-81.70	7.29	8.22	5.81	9.31	7.40	9.29	9.08
C7H5ClO2	4-Chlorobenzoic acid	-81.50	6.36	7.03	5.18	8.81	6.78	8.76	8.68
CH2ClF	Fluorochloromethane	-62.60	4.60	1.80	1.71	5.03	-2.75	-4.91	-5.40
CClOF	Carbonyl fluoride chloride	-102.00	8.51	6.82	10.05	8.37	9.98	9.38	9.74
CHClF2	Difluorochloromethane	-115.60	4.36	0.75	2.51	5.87	1.33	-1.15	1.16
CClF3	Trifluorochloromethane	-169.20	0.56	-2.45	0.30	-0.08	6.51	4.59	9.56
C2ClF3	Chlorotrifluoroethene	-132.70	4.97	2.29	6.21	7.35	3.85	0.91	1.73
C2ClF5	Chloropentafluoroethane	-266.30	-1.90	-3.74	0.57	1.55	10.52	15.59	18.58
C6ClF5	Chloropentafluorobenzene	-193.50	-8.28	-10.04	-1.80	1.19	0.63	-8.70	-8.42
C9H4ClOF15	1,1,2-Trifluoro-2-chloroethyl dodecafluorohepty	-810.68	4.50	4.25	14.79	24.28	40.63	84.72	84.89
C9H4ClOF15	1,1,2-Trifluoro-2-chloroethyl perfluoroheptylet	-810.70	6.56	3.91	15.15	24.99	40.15	83.06	82.87
CH3SCl	CH3SCl	-10.10	2.65	3.84	-10.72	-1.76	-7.81	0.77	-11.12
C6H5SCl	C6H5SCl	25.30	-3.91	-2.81	-11.95	-2.19	-11.53	-3.19	-16.32
CCl2	Dichloromethylene	57.00	-13.81	-12.77	-4.21	0.43	-8.57	-11.96	0.61
CHCl2	CHCl2(+)	212.00	9.98	-1.04	3.36	-11.00	-2.95	-6.79	14.09
CH2Cl2	Dichloromethane	-22.96	4.75	5.09	1.78	5.80	-2.91	-1.82	-5.09
C2Cl2	Dichloroacetylene	51.00	6.61	-0.06	-11.77	-9.00	-9.43	1.71	-2.43
C2H2Cl2	1,1-Dichloroethylene	0.60	-0.44	-1.92	0.71	2.48	-0.68	-1.01	-0.63
C2H2Cl2	cis-Dichloroethylene	1.00	-0.75	-0.08	-0.38	2.96	-4.34	-1.05	-3.67
C2H2Cl2	trans-1,2-Dichloroethylene	1.10	-1.28	-2.50	-1.73	2.43	-4.57	-2.44	-4.86
C2H2Cl2	trans-Dichloroethylene	1.20	-1.38	-2.60	-1.83	2.33	-4.67	-2.54	-4.96
C2H4Cl2	1,1-Dichloroethane	-30.50	-1.06	-0.48	-1.15	3.94	-0.63	-0.39	-2.07
C2H4Cl2	trans-1,2-Dichloroethane	-30.30	0.38	0.68	-3.37	5.59	-3.55	-0.98	-6.12
C3H6Cl2	1,2-Dichloropropane	-38.90	-1.51	-0.59	-3.72	6.69	0.27	4.34	-0.24
C6H4Cl2	1,2-Dichlorobenzene	7.89	-2.03	-0.31	0.25	3.17	1.25	0.78	0.58
C6H4Cl2	1,3-Dichlorobenzene	6.72	-2.31	-2.58	-0.41	3.40	1.39	0.04	-0.24
C6H4Cl2	1,4-Dichlorobenzene	5.88	-1.54	-1.72	0.19	4.16	2.01	0.69	0.43
CCl2O	Carbonyl chloride	-52.60	4.74	2.14	2.60	3.50	5.24	2.44	-0.06
C2Cl2O2	Oxalyl chloride	-80.25	4.26	3.96	1.71	3.64	11.67	4.09	0.96
C3NH5Cl2O2	1,1-Dichloro-1-nitro-propane	-40.20	4.71	5.75	7.46	9.39	17.41	34.83	34.85
C2N4Cl2O8	1,1',2,2'-Tetranitro-1,2-dichloroethane	8.60	-8.38	-2.01	-6.86	-7.58	35.20	97.59	93.95
C3N4H2Cl2O8	1,3-Dichloro-1,1,3,3-tetranitropropane	-17.60	3.46	9.05	5.56	9.39	46.22	112.02	108.20
CHCl2F	Fluorodichloromethane	-67.70	2.41	0.59	3.36	5.70	2.45	-4.01	-1.52
CCl2F2	Difluorodichloromethane	-117.50	-2.64	-4.36	3.69	1.42	10.45	-0.42	7.30
C2Cl2F4	1,2-Dichloro 1,1,2,2-tetrafluoroethane	-223.90	1.70	0.13	13.40	14.44	29.88	22.23	32.05
C2PH5Cl2	PCl2(C2H5)	-66.00	11.77	-2.41	-9.22	-7.84	-5.96	-4.35	-20.51
CPH3Cl2O	Methylphosphonic dichloride	-133.10	13.57	14.96	7.82	4.26	18.59	2.83	58.55
CPH3Cl2O	Methylphosphonodichloride	-124.10	3.27	5.59	-1.15	-4.79	9.27	-7.64	48.66
C2PH5Cl2O	Ethylphosphonic dichloride	-136.40	11.77	13.37	9.72	6.96	20.47	0.10	54.36
CHCl3	Chloroform	-24.66	4.74	3.69	2.74	3.76	-4.37	-4.48	-4.31
C2HCl3	Trichloroethylene	-2.00	-1.60	-3.10	-1.59	-0.36	-6.45	-3.75	-4.43
C2H3Cl3	1,1,1-Trichloroethane	-35.50	-0.81	-1.35	1.69	3.55	3.53	1.17	4.00
C2H3Cl3	1,2,2-Trichloroethane	-35.42	1.71	2.59	-0.55	7.70	-1.82	1.83	-2.40
C6H3Cl3	1,2,3-Trichlorobenzene	1.97	-2.79	-0.14	0.56	3.67	2.12	2.30	2.36
C6H3Cl3	1,2,4-Trichlorobenzene	1.16	-3.21	-2.47	-0.35	3.56	1.68	1.08	0.98
C6H3Cl3	1,3,5-Trichlorobenzene	-0.61	-2.68	-3.99	-0.02	4.51	2.70	1.17	1.00
C2HCl3O	Trichloroacetaldehyde	-47.00	-1.01	0.54	-2.98	-4.73	-2.58	-5.04	-2.38
CCl3F	Fluorotrichloromethane	-69.00	-1.89	-2.77	5.51	1.64	8.06	-4.89	3.74
C2Cl3F3	1,1',2-Trichloro-1,2,2'-trifluoroethane	-173.70	-1.21	-0.52	12.52	9.29	22.31	17.14	22.83
CCl4	Carbon tetrachloride	-22.90	1.43	-0.46	2.42	-3.09	-5.26	-9.63	-2.62
C2Cl4	Tetrachloroethylene	-2.70	-3.76	-5.43	-3.88	-5.42	-9.78	-6.67	-5.33
C2H2Cl4	1,1,2,2-Tetrachloroethane	-37.20	1.13	2.85	-0.29	7.05	-2.33	2.27	-0.57
C2H2Cl4	1,2,2,2-Tetrachloroethane	-32.42	-4.43	-2.33	-3.01	0.49	-4.26	-2.63	-2.13
C6H2Cl4	1,2,3,4-Tetrachlorobenzene	-6.07	-0.86	2.63	3.33	6.39	5.37	6.29	6.78
C6H2Cl4	1,2,3,5-Tetrachlorobenzene	-8.34	0.32	1.84	4.20	7.84	6.63	6.75	7.05
C6H2Cl4	1,2,4,5-Tetrachlorobenzene	-7.80	-0.15	1.46	3.64	7.29	5.80	6.03	6.24
C2Cl4O2	Trichloroacetyl chloride	-60.50	-11.76	-8.71	-4.91	-21.54	4.94	2.76	11.50
C6Cl4O2	2,3,5,6-Tetrachloro-1,4-benzoquinone	-44.40	-6.62	-5.71	-6.96	-7.03	5.59	-1.97	-0.35
C2HCl5	Pentachloroethane	-33.90	-4.47	0.15	-1.82	0.45	-4.17	-0.94	0.82
C6HCl5	Pentachlorobenzene	-9.56	-2.96	1.25	2.07	4.70	4.50	6.22	7.24
C6HCl5O	Pentachlorophenol	-53.80	-0.28	3.88	1.88	5.41	8.95	8.36	7.37
C2Cl6	Hexachloroethane	-34.50	-5.94	1.38	0.00	-2.02	-1.35	0.46	7.10
C6Cl6	Hexachlorobenzene	-8.60	-8.21	-1.42	-2.09	-0.60	0.66	3.91	5.92
C6H6Cl6	gamma Hexachlorocyclohexane	-70.70	-5.22	3.46	-5.79	18.18	6.33	27.98	18.21
CH3Br	Bromomethane	-9.10	1.64	3.45	-	7.10	2.90	1.13	-1.27
C2H3Br	Bromoethylene	18.71	-1.82	-1.38	-	5.05	-0.78	-2.49	-2.92
C2H5Br	Bromoethane	-15.20	1.22	2.17	-	3.81	2.05	-0.18	-1.86
C3H5Br	3-Bromopropene	10.90	0.18	0.31	-	4.32	1.46	-0.71	-2.10
C3H7Br	1-Bromopropane	-20.50	1.44	2.30	-	3.77	0.52	0.32	-1.54
C3H7Br	2-Bromopropane	-23.50	2.19	1.62	-	2.67	5.55	3.74	2.80
C6H5Br	Bromobenzene	25.20	0.99	0.45	-	5.77	1.48	-2.04	-1.37
C10H7Br	1-Bromonaphthalene	41.66	2.58	0.99	-	7.50	5.19	0.42	0.97
C10H7Br	2-Bromonaphthalene	41.97	1.28	-0.22	-	6.12	3.35	-1.72	-1.11
C12H25Br	1-Bromo-dodecane	-64.50	-0.33	1.39	-	-1.10	-17.20	1.80	-0.08
C16H33Br	1-Bromo-hexadecane	-83.70	-1.54	0.58	-	-3.64	-25.44	2.10	0.22
CNBr	Cyanogen bromide	43.30	-3.04	-8.24	-	10.32	-10.85	-3.11	-3.31
C2N2H3Br	3-Bromo-3-methyldiazirine	69.60	20.52	9.62	-	18.05	14.14	-2.05	-3.37
C14N7H21Br	(MeCN)7.Br(-)	7.00	-0.72	23.79	-	24.28	51.05	48.52	58.98
C2H3BrO	Acetyl bromide	-45.60	0.47	1.03	-	2.03	11.23	2.90	2.33
C7H5BrO	Benzoyl bromide	-11.60	2.59	3.73	-	3.04	12.13	1.06	0.58
CHBrF2	Bromodifluoromethane	-101.60	4.17	5.82	-	2.20	4.71	-3.53	0.43
C2H3BrF2	1-Bromo-1,1-difluoroethane	-113.36	-0.31	3.36	-	3.14	15.97	6.34	11.73
CBrF3	Bromotrifluoromethane	-155.10	0.53	4.90	-	-2.78	10.49	1.07	8.47
C2H2BrF3	1-Bromo-2,2,2-trifluoroethane	-166.00	2.39	0.46	-	6.73	3.93	13.01	10.90
C6BrF5	Bromopentafluorobenzene	-191.30	3.23	1.93	-	15.17	11.44	-2.70	-0.80
CH2BrCl	Bromochloromethane	-4.80	-3.12	0.04	-	-0.17	-7.81	-7.36	-11.57
C2H4BrCl	1-Bromo-1-chloroethane	-19.40	0.52	2.95	-	3.46	1.84	0.94	-1.83
C9NH5BrClO	5-Chloro-8-bromo-8-hydroxyquinoline	-3.47	3.81	4.47	-	8.34	13.20	-2.44	-2.18
CBrCl3	Trichlorobromomethane	-9.30	0.01	5.76	-	-4.79	-5.41	-8.51	-5.83
CH2Br2	Dibromomethane	-3.53	4.32	6.33	-	11.38	2.50	3.22	-1.59
C2H4Br2	1,1-Dibromoethane	-9.80	2.09	2.34	-	5.16	4.18	2.92	-0.56
C4H8Br2	1,4-Dibromobutane	-20.55	1.37	1.11	-	5.77	-1.49	0.98	-2.89
CBr2O	Carbonyl bromide	-20.10	-7.35	-5.62	-	-5.26	2.22	-8.88	-11.54
C2Br2F4	1,2-Dibromotetrafluoroethane	-189.00	-4.27	4.51	-	-4.46	23.67	7.01	16.70
CHBr3	Bromoform	4.40	5.09	7.99	-	13.13	1.94	5.76	-1.37
C2H3Br3	1,1,1-Tribromoethane	-1.10	0.77	1.16	-	5.62	5.74	6.01	0.75
C6NH4Br3	2,4,6-Tribromoaniline	38.00	-4.83	-16.17	-	10.96	-2.46	-2.09	-2.96
C2Br6	Hexabromoethane	31.80	-7.82	-2.86	-	1.35	-1.52	12.14	-2.49
CH3I	Methyl iodide	3.40	0.20	4.14	2.31	6.03	2.25	1.17	-1.51
C2H5I	Iodoethane	-2.00	0.17	3.27	1.29	4.07	0.90	-0.79	-2.50
C3H5I	3-Iodo-1-propene	23.80	-2.79	-0.85	-0.83	3.33	-1.39	-3.06	-4.32
C3H5I	E-1-Iodo-1-propene	22.26	-3.48	-1.13	0.26	3.12	-2.60	-3.74	-7.82
C3H5I	Z-1-Iodo-1-propene	20.66	-0.83	0.52	3.44	8.54	-0.20	-1.07	-5.45
C3H7I	1-Iodopropane	-7.10	0.17	3.13	1.46	4.11	-0.78	-0.39	-2.24
C3H7I	2-Iodopropane	-9.80	1.84	3.12	1.21	4.52	4.07	2.69	2.30
C4H9I	1-Butyl iodide	-12.00	0.07	3.09	1.36	3.64	-2.75	-0.21	-2.09
C4H9I	2-Iodo-2-methylpropane	-17.20	2.67	1.39	-0.68	4.67	8.86	9.44	10.62
C6H5I	Iodobenzene	39.40	-0.64	0.63	0.41	5.27	-1.35	-3.73	-7.00
C6H11I	Iodocyclohexane	-11.94	-1.09	-1.80	-4.60	0.17	-8.13	-4.12	-5.12
C7H7I	Benzyl iodide	25.10	4.55	6.90	6.61	12.46	5.71	4.97	3.47
C7H7I	m-Iodotoluene	31.90	-3.17	-2.03	-1.52	3.38	-1.50	-3.90	-7.19
C7H7I	o-Iodotoluene	31.70	-2.12	-1.62	-0.51	7.07	0.06	-1.70	-4.75
C7H7I	ortho Iodotoluene	31.70	-0.84	-1.12	0.43	7.91	0.51	-0.91	-4.12
C7H7I	p-Iodotoluene	29.10	-0.18	0.64	1.21	6.18	1.18	-1.18	-4.49
C10H7I	1-Iodonaphthalene	55.90	1.65	0.90	0.42	9.93	2.51	-0.91	-3.99
C10H7I	2-Iodonaphthalene	56.20	-0.29	-0.12	-1.52	5.62	0.47	-3.43	-6.73
CNI	Cyanogen iodide	53.68	-0.92	0.27	1.02	9.82	-11.14	-4.66	-14.14
C2H3IO	Acetyl iodide	-30.20	3.11	0.01	3.61	0.23	9.42	3.56	3.21
C2H5IO	Iodomethyl methyl ether	-29.30	1.48	-0.72	1.39	1.54	-2.92	-2.84	-4.03
C3H5IO	1-Iodo-2-propanone	-31.20	-4.30	-3.28	-1.02	5.09	0.27	1.43	-1.53
C4H7IO	3-Iodo-2-butanone	-38.20	-2.75	-1.90	-1.49	6.84	3.41	4.51	2.83
C7H5IO	Benzoyl iodide	2.52	6.17	3.95	4.35	5.91	11.95	3.27	2.57
C7H5IO2	2-Iodobenzoic acid	-48.47	7.45	1.66	2.31	12.58	5.31	5.50	2.90
C7H5IO2	3-Iodobenzoic acid	-52.34	3.30	4.75	1.61	7.91	1.12	1.79	-1.64
C7H5IO2	4-Iodobenzoic acid	-51.53	2.27	3.99	1.05	7.05	0.55	1.13	-2.15
CIF3	Trifluoroiodomethane	-140.49	0.81	-0.60	-0.04	2.52	7.82	7.22	12.27
C2H2IF3	1,1,1-Trifluoro-2-iodoethane	-155.05	3.82	1.68	4.58	16.14	5.52	17.19	12.84
C6IF5	Pentafluoroiodobenzene	-176.60	1.85	-0.67	6.44	19.52	8.81	-2.46	-5.40
C2H5SI	Iodomethyl methyl sulfide	6.40	0.77	6.98	-1.53	7.40	-0.07	3.53	-8.20
C2H4ICl	1,2-Chloroiodoethane	-11.40	4.06	5.64	3.29	11.03	2.33	3.52	-1.07
C4H4ICl	1-Chloro-4-iodobutadiene	44.40	-12.11	-8.75	-5.58	3.09	-10.12	-9.11	-14.82
C4H4IBr	1-Bromo-4-iodobutadiene	57.40	-11.27	-9.77	-	4.98	-9.44	-12.14	-16.88
CH2I2	Diiodomethane	27.00	-1.61	2.70	0.12	6.50	-5.52	-4.17	-10.20
C2H2I2	E-1,2-Diiodoethene	49.56	-4.49	-1.67	-0.63	5.39	-5.52	-6.76	-14.37
C2H2I2	Z-1,2-Diiodoethene	49.56	-2.82	-0.38	-0.26	13.19	-6.09	-5.97	-14.52
C2H4I2	1,2-Diiodoethane	17.50	-1.26	0.78	-0.45	5.79	-1.78	-2.40	-6.00
C3H6I2	1,2-Diiodopropane	8.50	2.02	2.11	1.73	10.09	3.50	3.62	1.14
C3H6I2	1,3-Diiodopropane	10.80	0.05	3.60	1.68	8.04	-1.64	0.17	-3.98
C4H8I2	1,2-Diiodobutane	2.90	2.34	4.35	2.15	8.99	2.43	5.17	2.41
C4H8I2	1,4-Diiodobutane	6.93	-1.81	1.90	-0.02	5.88	-4.90	-1.11	-5.07
C6H4I2	1,2-Diiodobenzene	60.00	-1.83	-1.71	-1.97	13.73	-6.04	-8.14	-15.33
C9NH5I2O	5,7-Diiodo-8-hydroxyquinoline	52.65	-4.35	-10.05	-11.95	4.17	-5.82	-19.06	-28.10
C2I2F4	1,2 Diiodotetrafluoroethane	-159.30	-3.43	-5.90	7.03	19.01	24.45	19.15	26.75
CHI3	Iodoform	50.40	-0.04	3.88	-0.79	10.21	-12.60	-8.85	-18.41