Errors in Heat of Formation

Date: Thu Mar 11 09:02:25 2021

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

Empirical	Name	Expt.	PM7	PM6-D3H4	PM6	PM6-DH2X	PM6-DH+	RM1
CH	Methylidyne	142.40	-3.24	-0.95	-0.95	-0.95	-0.95	-2.84
CH2	Methylene, singlet	99.80	3.08	7.81	6.10	6.10	6.10	2.31
CH2	Methylene, triplet	99.80	-20.98	-24.88	-25.47	-25.47	-25.47	-27.55
CH3	Methyl, cation	261.00	-8.68	-0.58	-3.70	-3.70	-3.70	-15.14
CH4	Methane	-17.89	3.49	16.08	5.60	5.60	5.60	4.00
C2H2	Acetylene	54.34	2.80	2.38	2.41	2.39	2.39	-7.90
C2H3	Vinyl, cation	266.00	-5.53	-2.54	-4.49	-4.52	-4.52	-13.55
C2H3	Vinyl	59.60	-1.61	-0.85	-2.24	-2.26	-2.26	0.42
C2H4	Ethylene, cation	257.00	-11.31	-7.95	-10.40	-10.44	-10.44	-18.12
C2H4	Ethylene	12.45	1.41	6.36	3.26	3.23	3.23	2.31
C2H4	Methylmethylene	90.30	-11.41	-4.83	-10.03	-10.04	-10.04	-8.13
C2H5	Ethyl, cation	216.00	-1.51	6.27	-0.12	-0.16	-0.16	-3.36
C2H5	Ethyl radical	25.00	-8.08	-1.20	-7.81	-7.84	-7.84	-8.66
C2H6	Ethane	-20.04	1.84	14.93	4.22	4.18	4.18	2.54
C3H3	Cyclopropenyl, cation	257.00	14.21	11.16	11.25	11.20	11.20	11.13
C3H3	Propynyl, cation	281.00	-1.13	0.30	-0.60	-0.72	-0.72	-16.59
C3H4	Allene	45.63	-8.78	-5.39	-8.11	-8.28	-8.28	-1.53
C3H4	Cyclopropene	66.20	-2.99	-3.86	-5.28	-5.34	-5.34	3.16
C3H4	Propyne	44.39	1.60	5.75	0.97	0.84	0.84	-6.32
C3H5	Allyl, cation	226.00	2.53	6.62	4.17	4.03	4.03	-3.60
C3H5	Cyclopropyl, cation	235.00	18.34	19.09	15.52	15.43	15.43	18.46
C3H5	Propenyl, cation	237.00	-8.30	-2.98	-9.39	-9.59	-9.59	-9.04
C3H5	Allyl	40.00	-8.64	-5.87	-8.74	-8.88	-8.88	-9.69
C3H6	Cyclopropane	12.73	-0.71	3.36	-1.48	-1.58	-1.58	4.52
C3H6	Propene	4.88	-0.69	7.41	0.74	0.56	0.56	1.16
C3H7	i-Propyl radical	16.80	-11.01	-0.91	-11.02	-11.23	-11.23	-10.54
C3H8	Propane	-24.83	1.74	16.20	3.86	3.64	3.64	2.22
C4H2	Diacetylene	113.00	-0.29	-2.34	-2.15	-2.35	-2.35	-17.00
C4H4	Vinylacetylene	72.80	-3.09	-2.47	-3.68	-3.98	-3.98	-10.69
C4H6	1,2-Butadiene	38.80	-9.82	-2.50	-8.66	-9.04	-9.04	-2.54
C4H6	1,3-Butadiene	26.01	1.16	5.34	2.45	2.10	2.10	3.28
C4H6	1-Butyne	39.50	2.17	8.24	1.66	1.31	1.31	-6.08
C4H6	2-Butyne	34.70	0.62	9.97	0.44	0.16	0.16	-4.89
C4H6	Bicyclobutane	51.90	13.64	10.45	7.61	7.44	7.44	19.08
C4H6	Cyclobutene	37.45	-0.26	-0.68	-3.69	-3.85	-3.85	-1.62
C4H6	Methyl cyclopropene	58.20	-5.05	-1.99	-8.05	-8.41	-8.41	2.16
C4H6	Methylenecyclopropane	47.92	-9.82	-7.93	-12.09	-12.43	-12.43	-2.73
C4H7	2-Butenyl, cation	200.00	4.92	11.04	4.79	4.43	4.43	2.71
C4H7	Cyclobutyl, cation	213.00	6.62	7.64	2.30	2.07	2.07	1.45
C4H8	1-Butene	-0.20	-0.10	9.68	1.43	1.05	1.05	1.70
C4H8	cis-2-Butene	-1.86	-2.25	9.40	-0.64	-1.05	-1.05	-0.29
C4H8	Cyclobutane	6.78	-9.05	-3.39	-10.29	-10.55	-10.55	-11.36
C4H8	Isobutene	-4.30	-1.35	10.80	-0.75	-1.21	-1.21	0.63
C4H8	trans-2-Butene	-3.00	-2.08	9.70	-0.46	-0.83	-0.83	0.46
C4H9	Isobutyl, cation	176.00	-12.39	-0.72	-16.13	-16.69	-16.69	-7.96
C4H9	Isobutyl	4.50	-9.02	5.52	-9.52	-10.08	-10.08	-8.63
C4H10	Isobutane	-32.41	3.46	20.40	4.90	4.38	4.38	3.00
C4H10	n-Butane, trans	-30.36	2.15	18.25	4.32	3.88	3.88	2.72
C5H5	Cyclopentadienyl, anion	21.30	-9.07	-4.41	-3.75	-4.12	-4.12	2.39
C5H6	Cyclopentadiene	32.10	0.20	0.91	-0.02	-0.43	-0.43	-0.89
C5H8	1,2-Dimethyl cyclopropene	46.40	-2.95	4.50	-6.14	-6.86	-6.86	5.04
C5H8	1,4-Pentadiene	25.30	-2.91	2.39	-1.88	-2.56	-2.56	-0.03
C5H8	1,cis-3-Pentadiene	19.10	-0.68	7.35	0.40	-0.25	-0.25	2.54
C5H8	1,trans-3-Pentadiene	18.10	-0.27	7.26	1.05	0.46	0.46	2.60
C5H8	Bicyclo(2.1.0)-pentane	37.30	-0.40	-1.40	-5.83	-6.23	-6.23	-0.77
C5H8	Cyclopentene	8.30	-2.92	1.47	-3.22	-3.74	-3.74	-4.80
C5H8	Isoprene	18.00	0.51	9.37	1.34	0.68	0.68	2.48
C5H8	Methylene cyclobutane	29.10	-10.67	-7.99	-13.98	-14.52	-14.52	-11.51
C5H8	Spiropentane	44.30	-5.82	-5.68	-11.09	-11.70	-11.70	1.31
C5H9	Cyclopentyl, cation	188.00	-0.54	4.81	-2.29	-2.89	-2.89	-3.03
C5H10	2-Methyl-2-butene	-9.92	-3.55	12.85	-2.19	-2.95	-2.95	-1.25
C5H10	cis-2-Pentene	-6.14	-2.75	10.73	-1.04	-1.72	-1.72	-0.34
C5H10	cis-Dimethylcyclopropane	1.30	-1.46	7.92	-3.52	-4.27	-4.27	1.66
C5H10	Cyclopentane	-18.30	-1.65	6.82	-1.83	-2.49	-2.49	-4.20
C5H10	trans-2-Pentene	-7.90	-1.86	11.71	-0.04	-0.70	-0.70	0.65
C5H12	Isopentane	-36.80	3.34	22.34	5.12	4.25	4.25	3.34
C5H12	n-Pentane	-35.10	1.81	19.57	4.08	3.40	3.40	2.47
C5H12	Neopentane	-40.30	4.77	25.44	5.28	4.34	4.34	2.28
C6H6	Benzene	19.81	3.15	3.79	4.38	3.67	3.67	3.21
C6H6	Fulvene	47.50	7.56	6.74	6.20	5.45	5.45	5.81
C6H8	(E)-1,3,5-Hexatriene	40.10	-0.09	3.68	1.07	0.28	0.28	3.44
C6H8	(Z)-1,3,5-Hexatriene	41.10	0.05	4.10	1.00	0.16	0.15	3.63
C6H8	1,3-Cyclohexadiene	25.40	-5.19	-3.34	-6.07	-6.92	-6.96	-6.33
C6H8	1,4-Cyclohexadiene	25.00	-5.02	-3.68	-6.27	-7.12	-7.12	-6.01
C6H10	1,2-Dimethylcyclobutene	19.80	-3.34	4.42	-7.75	-8.76	-8.76	-3.61
C6H10	1,5-Hexadiene	20.10	-2.92	4.15	-1.71	-2.67	-2.67	0.11
C6H10	1-Methyl cyclopentene	-1.05	-3.72	4.87	-4.48	-5.37	-5.38	-5.28
C6H10	3-Methyl cyclopentene	2.31	-2.84	4.27	-3.48	-4.46	-4.46	-5.21
C6H10	4-Methyl cyclopentene	3.50	-4.28	2.70	-5.04	-6.05	-6.05	-6.49
C6H10	Bicyclopropyl	30.90	-1.42	-0.20	-5.93	-6.77	-6.77	6.52
C6H10	Cyclohexene	-1.08	-2.27	3.27	-2.93	-3.89	-3.89	-4.31
C6H11	Cyclohexyl, cation	177.00	1.12	7.41	-1.12	-2.18	-2.18	-0.39
C6H12	1-Hexene	-10.06	-0.38	12.65	1.26	0.38	0.38	1.54
C6H12	2,3-Dimethyl-1-butene	-15.74	0.96	18.13	2.09	0.77	0.77	1.79
C6H12	2,3-Dimethyl-2-butene	-16.80	-3.66	19.67	-2.93	-4.17	-4.17	-2.26
C6H12	(Z)-3-Methyl-2-pentene	-14.79	-2.22	16.22	-0.49	-1.56	-1.56	-0.33
C6H12	4-Methyl-1-pentene	-11.82	0.52	14.73	1.88	0.69	0.69	1.55
C6H12	Cyclohexane	-29.49	2.06	11.81	1.98	0.90	0.90	-1.35
C6H14	2,2-Dimethyl butane	-44.35	5.26	28.32	6.34	4.95	4.95	3.32
C6H14	2,3-Dimethyl butane	-42.49	4.41	26.69	6.10	4.79	4.79	3.72
C6H14	2-Methyl pentane	-41.66	3.01	23.70	4.94	3.80	3.79	3.30
C6H14	3-Methyl pentane	-41.10	3.28	24.42	5.43	4.18	4.18	3.72
C6H14	n-Hexane	-39.92	1.57	20.94	3.89	2.96	2.96	2.29
C7H7	Benzyl, cation	212.00	13.60	12.96	12.48	11.36	11.36	4.74
C7H7	Tropylium, cation	209.00	9.41	6.24	6.52	5.39	5.39	6.11
C7H8	Cycloheptatriene	43.20	-4.65	-4.92	-5.82	-6.98	-6.98	-4.12
C7H8	Norbornadiene	59.70	-0.56	-2.59	-2.67	-3.66	-3.66	-9.49
C7H8	Toluene	11.99	1.21	6.39	2.21	1.08	1.09	1.68
C7H12	1,2-Dimethyl cyclopentene	-9.89	-4.25	9.43	-4.91	-6.30	-6.30	-5.44
C7H12	1-Ethyl cyclopentene	-5.98	-2.99	7.69	-3.27	-4.47	-4.47	-4.90
C7H12	1-Methyl cyclohexene	-19.42	6.20	16.32	5.41	4.06	4.06	4.51
C7H12	Norbornane	-12.40	3.12	9.24	1.81	0.54	0.54	-5.74
C7H14	1,1-Dimethyl cyclopentane	-33.05	0.29	15.32	-0.84	-2.50	-2.50	-4.37
C7H14	1,2-cis-Dimethyl cyclopentane	-30.96	0.13	14.22	-0.40	-2.03	-2.03	-3.57
C7H14	1,2-trans-Dimethyl cyclopentane	-32.67	-0.02	13.97	-0.63	-2.21	-2.21	-2.99
C7H14	1,3-cis-Dimethyl cyclopentane	-31.93	-0.70	13.00	-1.57	-3.07	-3.07	-3.88
C7H14	1-Heptene	-14.89	-0.66	14.04	1.09	-0.03	-0.03	1.38
C7H14	Ethyl cyclopentane	-30.37	-0.84	12.16	-0.94	-2.37	-2.37	-3.55
C7H14	Methyl-cyclohexane	-36.99	3.10	15.75	2.84	1.35	1.35	-0.53
C7H16	2,2,3-Trimethyl butane	-48.69	5.59	32.54	6.76	4.80	4.79	3.59
C7H16	2,2-Dimethyl pentane	-49.29	4.89	29.68	6.17	4.46	4.46	3.47
C7H16	2,3-Dimethyl pentane	-47.62	5.21	29.43	7.26	5.45	5.45	5.18
C7H16	2,4-Dimethyl pentane	-48.30	5.36	28.44	6.29	4.55	4.55	5.48
C7H16	2-Methyl hexane	-46.60	2.85	25.18	4.87	3.47	3.47	3.25
C7H16	3,3-Dimethyl pentane	-48.17	5.80	31.42	7.40	5.53	5.53	4.70
C7H16	3-Ethyl pentane	-45.34	3.53	26.45	6.22	4.38	4.37	5.10
C7H16	3-Methyl hexane	-45.96	2.95	25.77	5.21	3.68	3.68	3.73
C7H16	n-Heptane	-44.85	1.39	22.42	3.81	2.64	2.64	2.23
C8H8	Cubane	148.70	-23.06	-44.06	-42.16	-42.97	-42.97	-48.64
C8H8	Cyclooctatetraene	70.70	-11.07	-13.65	-12.29	-14.02	-14.03	-8.74
C8H8	Styrene	35.30	1.81	3.79	2.92	1.49	1.49	2.57
C8H10	Ethylbenzene	7.15	1.33	8.59	3.01	1.40	1.40	2.03
C8H10	m-Xylene	4.14	-0.77	8.76	-0.16	-1.71	-1.71	0.17
C8H10	o-Xylene	4.56	-0.23	10.24	1.16	-0.46	-0.46	0.10
C8H10	p-Xylene	4.31	-0.61	9.30	0.36	-1.18	-1.18	0.04
C8H12	1,5-Cyclooctadiene	13.70	0.00	4.74	-0.89	-2.96	-2.96	3.57
C8H12	4-Vinyl cyclohexene	16.62	-3.59	0.73	-4.44	-6.22	-6.22	-4.50
C8H14	1-Octyne	19.29	1.94	14.51	1.64	0.32	0.32	-6.00
C8H14	2,5-Dimethyl 2,4-hexadiene	-4.59	-5.01	16.52	-4.57	-6.32	-6.32	-0.71
C8H14	2-Octyne	15.24	0.37	16.35	0.30	-0.96	-0.96	-5.20
C8H14	3,4-Dimethyl-(E,E)-2,4-hexadiene	-0.54	-5.29	16.99	-3.23	-5.03	-5.03	-1.12
C8H14	3,4-Dimethyl-(E,Z)-2,4-hexadiene	0.74	-9.47	10.94	-7.41	-9.67	-9.67	-4.94
C8H14	3,4-Dimethyl-(Z,Z)-2,4-hexadiene	-0.92	-8.59	11.96	-6.05	-8.52	-8.52	-3.93
C8H14	3-Octyne	14.94	1.24	17.49	1.26	-0.03	-0.03	-4.56
C8H14	4-Octyne	14.36	1.66	17.78	1.45	0.18	0.18	-4.16
C8H14	Bicyclo(2.2.2)-octane	-24.10	0.85	7.76	-1.38	-3.41	-3.41	-8.24
C8H14	Bicyclo-2,2,2-octane	-23.70	0.45	7.36	-1.78	-3.80	-3.80	-8.64
C8H16	1-Octene	-19.82	-0.83	15.52	1.02	-0.35	-0.35	1.32
C8H16	Ethylcyclohexane	-41.05	2.58	17.31	2.76	0.86	0.86	-0.44
C8H18	2,2,3,3-Tetramethyl butane	-53.99	6.62	39.10	7.39	4.73	4.73	3.49
C8H18	2,2,3-Trimethyl pentane	-52.60	4.90	34.10	6.43	3.99	3.99	3.21
C8H18	2,2,4-Trimethyl pentane	-53.57	4.40	32.01	5.41	2.97	2.96	3.19
C8H18	2,2-Dimethyl hexane	-53.71	4.16	30.63	5.59	3.60	3.60	2.92
C8H18	2,3,3-Trimethyl pentane	-51.73	5.43	35.07	7.01	4.53	4.53	3.27
C8H18	2,3,4-Trimethyl pentane	-51.97	6.31	34.11	7.49	4.99	4.99	5.79
C8H18	2,3-Dimethyl hexane	-51.13	3.50	29.42	5.69	3.59	3.59	3.85
C8H18	2,4-Dimethyl hexane	-52.44	3.85	29.81	5.87	3.75	3.75	4.43
C8H18	2,5-Dimethyl hexane	-53.21	4.02	29.39	5.79	3.88	3.88	4.21
C8H18	2-Methyl heptane	-51.50	2.64	26.62	4.77	3.11	3.11	3.16
C8H18	3,3-Dimethyl hexane	-52.61	4.96	32.29	6.70	4.51	4.51	4.34
C8H18	3,4-Dimethyl hexane	-50.91	4.45	31.64	6.48	4.29	4.29	4.55
C8H18	3-Ethyl hexane	-50.40	3.29	27.89	6.14	3.99	3.99	5.28
C8H18	3-Ethyl-2-methyl pentane	-50.48	4.13	30.83	6.63	4.25	4.24	5.24
C8H18	3-Ethyl-3-methyl pentane	-51.38	6.94	35.09	8.62	6.10	6.10	6.50
C8H18	3-Methyl heptane	-50.82	2.67	27.16	5.07	3.28	3.28	3.60
C8H18	4-Methyl heptane	-50.69	2.47	26.99	4.86	3.06	3.06	3.58
C8H18	n-Octane	-49.86	1.30	23.98	3.82	2.40	2.40	2.25
C9H10	alpha-Methyl styrene	28.27	-1.31	4.55	-0.05	-2.16	-2.17	-0.11
C9H10	Cyclopropyl benzene	36.02	1.49	1.23	-0.12	-1.93	-1.93	5.22
C9H18	1,3,5-Trimethyl cyclohexane	-51.48	4.77	23.24	4.28	1.91	1.91	0.67
C9H18	cis-cis-trans-1,3,5-Trimethyl cyclohexane	-49.37	3.95	22.62	3.37	0.81	0.81	0.26
C9H20	3,3-Diethylpentane	-55.41	5.17	35.82	8.18	5.09	5.09	6.26
C9H20	n-Nonane	-54.66	1.00	25.33	3.62	1.95	1.95	2.05
C10H8	Azulene	73.50	5.63	1.24	2.70	0.50	0.50	6.41
C10H8	Naphthalene	36.05	3.67	2.36	4.03	1.85	1.85	1.84
C10H10	1,4-Dicyclopropylbuta-1,3-diyne	134.30	5.21	2.31	-2.78	-4.11	-4.11	0.91
C10H10	1-Butynl benzene	59.42	3.97	8.65	3.32	1.50	1.50	-2.56
C10H10	2a,4a,6a,6b-Tetrahydrocyclopentapentalene	53.10	-0.87	-8.57	-5.89	-8.44	-8.44	-9.97
C10H10	Bulvalene	79.85	-9.71	-19.07	-17.78	-20.19	-20.19	-9.96
C10H10	Diisopropenyldiacetylene	118.10	-0.41	8.78	-3.00	-4.63	-4.63	-10.11
C10H10	Tricyclo[6.2.0.0]deca-1(8),2,6-triene	74.00	-2.52	-7.37	-11.83	-13.91	-13.91	-6.58
C10H12	1,2,6,7-Cyclodecatetraene	85.11	-23.31	-19.45	-23.81	-26.72	-26.72	-8.48
C10H12	Dispiro[2.2.2.2]deca-4,9-diene	72.30	-8.22	-11.64	-16.10	-18.36	-18.36	-5.59
C10H12	Tetralin	6.22	-1.49	2.85	-1.98	-4.35	-4.34	-4.30
C10H14	(1-Methylpropyl) benzene	-4.17	2.69	15.03	4.76	2.15	2.15	3.17
C10H14	(2-Methylpropyl) benzene	-5.15	2.42	13.97	4.00	1.38	1.38	2.87
C10H14	1,2,3,4-Tetramethyl benzene	-8.61	-1.94	20.73	-1.26	-3.99	-3.99	-2.07
C10H14	1,2,3,4-Tetramethylfulvene	19.90	-3.76	14.57	-5.11	-8.00	-8.00	-4.10
C10H14	1,2,3,5-Tetramethyl benzene	-10.33	-3.22	16.81	-1.98	-4.59	-4.59	-2.18
C10H14	1,2,4,5-Tetramethyl benzene	-11.30	-1.62	19.23	-0.58	-3.20	-3.20	-1.23
C10H14	tert-Butyl benzene	-5.42	4.19	19.53	5.51	2.75	2.76	2.75
C10H14	Tetrahydrotriquinacene	3.00	-3.58	-4.16	-8.51	-11.43	-11.44	-13.04
C10H16	1,2,3,4,5-Pentamethyl-1,3-cyclopentadiene	-5.90	-5.62	16.35	-6.00	-9.10	-9.11	-6.31
C10H16	Adamantane	-31.90	3.26	6.92	-1.27	-4.26	-4.26	-12.22
C10H16	Camphene	-6.80	5.10	17.55	3.11	-0.07	-0.07	-3.77
C10H16	Perhydrotriquinacene	-24.46	-2.00	1.29	-6.80	-9.83	-9.84	-11.93
C10H18	1-Methyl-4-(1-methylethyl)-cyclohexene	-26.48	0.55	18.72	-0.54	-3.88	-3.88	-0.67
C10H18	4-Methyl-1-(1-methylethyl)-cyclohexene	-26.58	-2.62	15.39	-2.96	-5.73	-5.73	-5.06
C10H18	cis-Decalin	-40.45	6.55	16.37	4.31	1.49	1.49	0.26
C10H18	Spiro(4-5)decane	-34.68	-2.44	9.05	-4.64	-7.64	-7.64	-9.38
C10H18	trans-Decalin	-43.54	3.12	12.97	1.27	-1.47	-1.47	-3.61
C10H20	(E)-2,2,5,5-Tetramethyl-3-hexene	-39.90	3.21	32.84	4.10	1.06	1.06	0.74
C10H20	(Z)-2,2,5,5-Tetramethyl-3-hexene	-30.30	0.85	31.42	0.12	-3.60	-3.60	1.10
C10H20	1-Decene	-29.78	-1.08	18.58	0.98	-0.89	-0.89	1.29
C10H20	Butyl cyclohexane	-50.95	2.25	20.28	2.63	0.16	0.16	-0.36
C10H20	Pentyl cyclopentane	-45.15	-1.48	16.47	-1.24	-3.47	-3.47	-3.72
C10H22	2,2,5,5-Tetramethylhexane	-68.00	7.04	40.81	7.89	4.71	4.70	4.22
C10H22	3,3,4,4-Tetramethylhexane	-63.46	9.92	47.32	11.36	7.60	7.60	6.80
C10H22	n-Decane	-59.67	0.91	26.89	3.62	1.71	1.71	2.07
C11H16	Pentamethylbenzene	-16.10	-2.90	25.20	-2.06	-5.32	-5.32	-3.27
C11H22	1,1,4-Trimethylcycloheptane	-50.26	2.49	27.14	1.53	-2.48	-2.53	2.84
C11H22	Hexyl cyclopentane	-50.07	-1.66	17.93	-1.32	-3.80	-3.80	-3.77
C11H22	Pentyl cyclohexane	-55.88	2.01	21.79	2.54	-0.18	-0.18	-0.44
C11H24	Undecane	-64.60	0.74	28.37	3.55	1.39	1.39	2.01
C12H8	Acenaphthylene	61.60	10.55	6.09	8.78	5.68	5.68	5.82
C12H8	Biphenylene	100.48	5.79	-4.35	-2.14	-4.94	-4.94	4.06
C12H10	Acenaphthene	37.40	1.11	0.08	-0.45	-3.56	-3.56	-2.86
C12H10	Biphenyl	43.53	2.07	0.87	3.49	0.59	0.59	1.33
C12H18	Hexamethylbenzene	-18.50	-6.12	25.68	-5.36	-9.28	-9.28	-7.37
C12H24	Hexylcyclohexane	-60.80	1.79	23.17	2.43	-0.54	-0.54	-0.49
C12H26	n-Duodecane	-69.24	0.28	29.55	3.19	0.77	0.77	1.65
C13H10	Fluorene	41.83	7.19	4.42	5.93	2.60	2.60	3.65
C13H28	Tri-t-butylmethane	-56.20	6.74	59.62	5.30	-1.21	-1.22	7.95
C13H28	Tridecane	-74.45	0.38	31.31	3.39	0.73	0.73	1.87
C14H10	Anthracene	55.20	5.18	1.48	4.29	0.56	0.56	1.25
C14H10	Diphenylethyne	92.00	8.61	5.23	7.66	4.79	4.79	1.25
C14H10	Phenanthrene	49.50	5.08	2.69	4.78	0.91	0.91	1.32
C14H12	9,10-Dihydro-phenanthrene	37.07	0.04	0.06	-0.34	-4.34	-4.34	-3.28
C14H12	9-Methyl-9H-fluorene	35.38	7.95	8.65	7.29	3.11	3.11	4.15
C14H12	Octalene	131.80	-26.44	-32.19	-28.46	-33.45	-33.46	-21.48
C14H12	Stilbene	53.36	6.35	5.93	7.33	4.14	4.14	7.41
C14H14	1,2,3,4-Tetrahydrophenanthrene	22.07	0.68	3.41	-0.51	-4.57	-4.57	-3.87
C14H14	4,4'-Dimethylbiphenyl	26.60	-0.51	7.53	0.63	-3.12	-3.12	-0.50
C14H14	Bibenzyl	32.41	2.01	3.89	3.65	0.12	0.12	3.32
C14H16	1,4,5,8-Tetramethynaphthalene	19.50	-3.95	14.14	-4.22	-8.76	-8.77	-2.97
C14H18	1,2,3,4,5,6,7,8-Octahydro-anthracene	-8.90	-4.05	3.69	-6.45	-10.55	-10.55	-10.17
C14H20	Diadamantane	-34.87	2.80	1.03	-5.08	-10.34	-10.34	-22.35
C14H24	1,3,5,7-Tetramethyladamantane	-68.00	8.83	28.69	2.79	-2.71	-2.72	-10.02
C14H28	(E)-3,4-Di-tert-butyl-3-hexene	-40.22	-7.03	43.78	-6.18	-13.03	-13.03	-5.12
C14H28	Cyclotetradecane	-57.18	-7.88	18.40	-7.34	-12.63	-12.64	-1.43
C14H28	n-Nonylcyclopentane	-64.85	-2.19	22.36	-1.55	-4.78	-4.78	-3.97
C14H28	Octylcyclohexane	-70.65	1.43	26.11	2.27	-1.19	-1.19	-0.64
C14H30	3,3,4,4-Tetraethylhexane	-63.46	5.98	55.93	7.12	-0.14	-0.14	9.03
C14H30	Octamethylhexane	-59.35	5.08	66.01	4.59	-2.67	-2.67	0.87
C14H30	Tetradecane	-79.38	0.21	32.79	3.32	0.41	0.41	1.81
C15H12	4-Methylphenanthrene	46.80	3.37	5.73	3.12	-1.50	-1.50	0.87
C15H22	1-Methyldiadamantane	-39.85	1.85	5.26	-6.00	-12.15	-12.15	-23.29
C15H22	3-Methyladamantane	-37.60	0.26	2.21	-7.25	-13.27	-13.27	-24.12
C15H22	4-Methyldiadamantane	-43.53	3.94	6.03	-4.53	-10.35	-10.36	-22.21
C15H22	6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-	-24.90	0.79	25.63	0.64	-4.92	-4.92	-4.95
C15H30	n-Nonylcyclohexane	-75.58	1.26	27.59	2.20	-1.51	-1.51	-0.72
C15H32	Pentadecane	-84.81	0.54	34.77	3.75	0.59	0.59	2.25
C16H10	Fluoranthene	69.78	9.20	2.94	6.94	2.04	2.04	3.20
C16H10	Pyrene	53.94	8.65	3.82	7.54	2.56	2.56	2.25
C16H14	2,7-Dimethylphenanthrene	34.20	0.79	7.37	0.03	-4.74	-4.74	-2.25
C16H14	4,5,9,10-Tetrahydropyrene	21.60	5.69	5.85	3.53	-1.58	-1.57	-0.46
C16H14	9,10-Dimethylphenanthrene	40.00	-0.07	9.66	-0.38	-5.55	-5.55	-3.54
C16H16	(2.2)Metaparacyclophane	52.18	-8.87	-5.09	-5.69	-13.09	-13.09	-6.93
C16H16	[2.2]Metacyclophane	40.70	0.91	5.64	4.32	-3.07	-3.07	4.43
C16H16	[2.2]Paracyclophane	58.48	-10.85	-7.14	-7.52	-15.69	-15.69	-9.03
C16H18	1,2,3,6,7,8-Hexahydropyrene	9.73	-0.10	1.40	-3.99	-9.39	-9.39	-9.26
C16H28	Tricyclo[8.2.2.2]-hexadecane	-36.40	3.60	22.18	-2.43	-10.67	-10.66	6.72
C16H32	1-Hexadecene	-59.37	-2.10	27.47	0.55	-2.81	-2.81	0.92
C16H32	Decylcyclohexane	-80.51	1.08	29.06	2.12	-1.84	-1.84	-0.78
C16H32	n-Undecylcyclopentane	-74.70	-2.54	25.30	-1.71	-5.43	-5.44	-4.11
C17H34	n-Dodecylcyclopentane	-79.63	-2.72	26.78	-1.78	-5.76	-5.76	-4.18
C17H34	Undecylcyclohexane	-85.43	0.90	30.53	2.04	-2.17	-2.17	-0.86
C17H36	Heptadecane	-94.15	-0.33	37.21	3.08	-0.58	-0.58	1.60
C18H14	p-Terphenyl	66.60	1.40	-1.39	3.29	-1.84	-1.84	0.08
C18H18	2,5-Diphenyl-1,5-hexadiene	68.00	-9.37	-3.81	-3.75	-10.84	-11.67	-2.86
C18H18	3,4,5,6-Tetramethylphenanthrene	38.30	-9.96	7.64	-7.71	-14.56	-14.57	-11.70
C18H20	[3.3]Paracyclophane	30.92	-12.16	-4.59	-7.34	-17.36	-17.36	-6.14
C18H22	1,1'-(1,1,2,2-Tetramethyl-1,2-ethanediyl)bis-be	13.70	4.62	26.18	9.08	1.37	1.36	4.67
C18H36	Dodecylcyclohexane	-90.36	0.73	32.02	1.97	-2.48	-2.49	-0.90
C18H36	n-Tridecylcyclopentane	-84.55	-2.91	28.26	-1.87	-6.09	-6.09	-4.23
C18H38	1,1,2,2-Tetra-t-butylethane	-59.90	4.40	75.91	0.27	-11.38	-11.39	11.64
C18H38	Octadecane	-99.08	-0.50	38.69	3.01	-0.90	-0.90	1.53
C19H20	2,6-Diphenyl-1,6-heptadiene	61.90	-3.61	1.41	-1.56	-7.10	-7.11	-0.65
C19H38	n-Tetradecylcyclopentane	-89.48	-3.07	29.74	-1.94	-6.41	-6.42	-4.32
C19H38	n-Tridecylcyclohexane	-95.28	0.55	33.49	1.89	-2.82	-2.82	-0.97
C19H40	Nonadecane	-104.00	-0.68	40.16	2.92	-1.23	-1.23	1.46
C20H14	9,10-Dihydro-9,10[1',2']benzanthracene	76.90	2.72	-3.03	3.16	-4.38	-4.39	-5.92
C20H16	3,9-Dimethylbenz[a]anthracene	45.10	8.60	13.14	7.00	0.63	0.63	3.84
C20H16	5,6-Dimethyl chrysene	62.70	-2.36	4.77	-2.36	-9.53	-9.54	-6.92
C20H16	9,10-Dimethyl-1,2-benzanthracene	66.30	-2.62	4.43	-2.60	-9.77	-9.75	-6.34
C20H30	1,3,5-Tri-tert-butyl pentalene	3.40	8.66	46.05	6.63	-1.98	-1.99	0.34
C20H30	Hexacyclopropylethane	111.50	3.38	7.25	-10.88	-21.60	-21.61	32.52
C20H36	Tetra-tert-butyltetrahedrane	6.20	19.05	58.93	9.96	-2.46	-2.47	30.67
C20H38	Meso-3,4-dicyclohexyl-2,5-dimethylhexane	-71.60	-9.91	27.26	-8.89	-19.09	-19.10	-7.44
C20H40	Tetradecylcyclohexane	-100.21	0.37	34.97	1.82	-3.14	-3.14	-1.03
C20H42	Eicosane	-108.93	-0.85	41.64	2.85	-1.55	-1.55	1.41
C21H26	1,8-Paracyclophane	6.90	-3.04	9.82	2.31	-6.85	-6.84	3.09
C21H42	Hexadecylcyclopentane	-99.33	-2.23	34.52	-1.18	-6.33	-6.35	-2.69
C21H42	Pentadecylcyclohexane	-105.14	0.90	37.26	2.44	-2.90	-2.90	-0.15
C22H26	1,1'-Diphenyl-1,1'-bicyclopentyl	26.60	-3.63	7.40	0.05	-10.95	-10.97	-4.75
C22H38	DL-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetramethyl	-50.40	-3.97	36.86	-2.42	-14.99	-14.99	-2.98
C22H38	Meso-3,4-di-1-cyclohexen-1-yl-2,2,5,5-tetrameth	-58.40	4.46	45.89	6.53	-6.06	-6.06	6.47
C22H44	n-Hexadecylcyclohexane	-110.06	0.01	37.91	1.66	-3.80	-3.80	-1.18
C24H18	p-Quaterphenyl	91.40	-1.05	-5.40	1.35	-6.03	-6.03	-2.91
C24H30	1,1'-Diphenyl-1,1'-bicyclohexyl	10.40	-2.30	12.96	2.88	-9.38	-9.39	-3.52
C24H32	6,6'-Paracyclophane	-18.50	2.89	20.48	8.06	-1.89	-1.87	11.12
C25H20	Tetraphenylmethane	93.90	2.91	0.87	11.11	-0.53	-0.54	3.78
C26H18	9,9'-Bi-9H-fluorene	95.40	5.98	-2.47	7.79	-4.11	-4.19	3.74
C26H22	1,1,1,2-Tetraphenylethane	87.30	2.47	2.92	11.54	-1.44	-1.51	7.37
C26H22	1,1,2,2-Tetraphenylethane	85.40	0.52	-1.38	8.99	-3.28	-3.37	7.08
C26H26	Pentacyclo hexacosa nonane	78.00	-14.09	-4.71	-5.81	-22.63	-22.68	-5.95
C26H38	2,3-Dimethyl-2,3-bis(4-t-butylphenyl)butane	-33.30	2.91	53.98	8.10	-3.97	-3.98	0.09
C26H54	11-n-butyl docosane	-141.80	2.57	56.68	6.92	-0.09	-0.10	7.15
C26H54	5-n-butyl docosane	-140.40	1.27	55.28	5.52	-1.46	-1.46	5.73
C28H22	9,9'-Dimethyl-9,9'-bifluorene	94.30	-0.44	0.44	2.90	-11.60	-11.61	-4.09
C28H38	1,1-Diphenyl-1,1-bicyclooctyl	16.60	-6.01	19.66	-1.35	-17.77	-17.80	5.20
C31H64	11-Decyl heneicosane	-167.30	1.24	64.56	6.83	-1.23	-1.24	6.63
C32H50	2,4,5,7-Tetramethyl-4,5-bis(4-t-butylphenyl) oc	-60.60	1.35	68.77	11.93	-5.83	-5.90	6.63
C32H66	Dotriacontane	-166.50	-4.51	57.80	0.38	-7.00	-7.01	-0.95
C34H54	4,5-Dipropyl-4,5-bis(4-t-butylphenyl) octane	-50.80	-15.22	55.47	-1.88	-21.23	-21.30	-6.62
C38H62	5,6-Dibutyl-5,6-bis(4-t-butylphenyl) decane	-58.60	-24.39	55.56	-10.59	-32.66	-32.84	-11.06
C38H62	5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decane	-58.60	-21.23	58.72	-5.59	-28.60	-28.66	-5.26