Errors in I.P.

Date: Thu Mar 11 09:02:33 2021

Errors in I.P.

Errors in I.P. (eV)

Empirical	Name	Expt.	PM7	PM6-D3H4	PM6	PM6-DH2X	PM6-DH+	RM1	Ref.
H2	Hydrogen	15.40	-0.37	-0.36	-0.36	-0.36	-0.36	-0.37	1
B4H10	Tetraborane(10)	11.50	-0.46	-0.28	-0.32	-0.32	-0.32	-	2
B5H9	Pentaborane(9)	10.52	-0.07	-0.69	-0.63	-0.63	-0.63	-	2
B5H11	Pentaborane(11)	10.70	-0.16	-0.34	-0.29	-0.29	-0.29	-	1
B6H10	Hexaborane(10)	9.40	0.44	-0.03	0.00	0.00	0.00	-	1
B10H14	Decaborane(14)	9.88	0.67	0.33	0.34	0.34	0.33	-	1
CH4	Methane	13.60	0.13	-0.09	0.08	0.08	0.08	-0.38	3
C2H2	Acetylene	11.40	0.22	0.19	0.19	0.19	0.19	-0.03	1
C2H4	Ethylene	10.51	0.24	0.14	0.17	0.17	0.17	-0.13	1
C2H6	Ethane	12.00	-0.03	-0.13	-0.08	-0.08	-0.08	-0.34	1
BeC2H6	Dimethylberyllium	10.67	0.78	0.11	0.26	0.26	0.26	-	4
C3	Carbon, trimer	11.10	-0.17	-0.39	-0.39	-0.39	-0.39	0.07	1
C3H4	Allene	10.07	0.33	0.29	0.30	0.30	0.30	-0.08	1
C3H4	Cyclopropene	9.86	0.31	0.23	0.22	0.22	0.22	-0.16	5
C3H4	Propyne	10.37	0.39	0.35	0.36	0.36	0.36	0.29	3
C3H6	Cyclopropane	11.00	0.59	0.36	0.41	0.41	0.41	0.30	3
C3H6	Propene	9.88	0.24	0.14	0.16	0.16	0.16	-0.03	6
C3H8	Propane	11.50	-0.11	-0.15	-0.16	-0.16	-0.16	-0.31	7
C4H2	Diacetylene	10.17	0.36	0.41	0.41	0.41	0.41	0.16	1
C4H4	CH2=C=C=CH2	9.10	0.55	0.50	0.52	0.52	0.52	0.10	1
C4H6	1,2-Butadiene	9.15	0.64	0.57	0.57	0.57	0.57	0.38	1
C4H6	1,3-Butadiene	9.08	0.53	0.48	0.50	0.50	0.50	0.16	3
C4H6	1-Butyne	10.20	0.43	0.43	0.42	0.42	0.42	0.34	1
C4H6	2-Butyne	9.60	0.45	0.40	0.42	0.42	0.42	0.52	1
C4H6	Cyclobutene	9.43	0.50	0.39	0.38	0.38	0.38	0.14	1
C4H8	1-Butene	9.70	0.33	0.26	0.27	0.27	0.27	0.08	1
C4H8	Cyclobutane	10.70	0.37	0.35	0.32	0.32	0.32	0.05	1
C4H10	Isobutane	11.40	-0.12	-0.22	-0.19	-0.19	-0.19	-0.15	7
C4H10	n-Butane, trans	11.20	-0.03	-0.04	-0.07	-0.07	-0.07	-0.17	1
BeC4H10	Diethylberyllium	9.46	0.84	0.53	0.59	0.59	0.59	-	4
C5H6	Cyclopentadiene	8.57	0.74	0.63	0.63	0.63	0.63	0.42	1
C5H8	Cyclopentene	9.18	0.32	0.26	0.25	0.25	0.25	0.12	1
C5H10	Cyclopentane	10.50	0.52	0.55	0.51	0.51	0.51	0.31	1
C5H12	n-Pentane	10.30	0.78	0.79	0.74	0.74	0.74	0.67	1
C5H12	Neopentane	11.30	0.08	-0.03	0.04	0.04	0.04	0.24	7
BeC5H6	Cyclopentadienylberyllium hydride	9.64	0.25	-0.07	-0.06	-0.06	-0.06	-	8
C6H6	Benzene	9.25	0.57	0.39	0.39	0.39	0.39	0.18	1
C6H10	Cyclohexene	10.30	-0.81	-0.89	-0.90	-0.90	-0.90	-0.94	1
C6H12	Cyclohexane	10.30	0.51	0.43	0.48	0.48	0.48	0.57	1
C7H8	Cycloheptatriene	8.50	0.51	0.40	0.39	0.39	0.39	0.37	1
C7H8	Toluene	8.82	0.61	0.41	0.42	0.42	0.42	0.32	3
C8H10	Ethylbenzene	8.80	0.65	0.47	0.47	0.47	0.47	0.39	1
C8H14	Bicyclo(2.2.2)-octane	9.45	0.93	0.87	0.89	0.89	0.89	1.07	1
C10H8	Naphthalene	8.15	0.80	0.73	0.73	0.73	0.73	0.45	1
C10H16	Adamantane	9.60	0.60	0.56	0.57	0.57	0.57	0.80	1
C14H10	Anthracene	8.16	0.23	0.21	0.21	0.21	0.21	-0.12	1
NH3	Ammonia	10.85	-0.70	-0.97	-0.75	-0.75	-0.75	-1.02	3
CNH	Hydrogen cyanide	13.60	0.20	-0.47	-0.47	-0.47	-0.47	0.06	3
CNH5	Methylamine	9.60	-0.12	-0.28	-0.18	-0.18	-0.18	-0.26	1
C2NH3	Acetonitrile	12.21	0.56	0.53	0.56	0.56	0.56	0.52	1
C2NH3	Methyl isocyanide	11.32	0.28	0.14	0.17	0.17	0.17	0.55	1
C2NH5	Ethyleneimine (Azirane)	9.90	0.27	0.06	0.07	0.07	0.07	0.17	1
C2NH7	Dimethylamine	8.93	0.15	-0.01	0.03	0.03	0.03	0.24	9
C2NH7	Ethylamine	9.50	0.02	-0.13	-0.04	-0.04	-0.04	-0.02	1
C3NH	CH.C.CN	11.75	0.20	0.24	0.24	0.24	0.24	0.04	1
C3NH3	Acrylonitrile	10.91	0.37	0.32	0.34	0.34	0.34	0.00	1
C3NH5	Ethyl cyanide	11.90	0.38	0.41	0.40	0.40	0.40	0.18	1
C3NH9	Trimethylamine	8.54	0.28	0.08	0.12	0.12	0.11	0.60	9
C4NH5	Pyrrole	8.21	0.81	0.69	0.69	0.69	0.69	0.36	1
C5NH5	Pyridine	9.67	0.57	0.43	0.43	0.43	0.43	0.14	1
C6NH7	Aniline	7.70	0.62	0.52	0.52	0.52	0.52	0.37	1
C7NH5	Phenyl cyanide	9.70	0.63	0.48	0.48	0.48	0.48	0.24	1
N2	Nitrogen	15.60	-1.94	-2.74	-2.74	-2.74	-2.74	-2.29	1
CN2H2	Diazomethane	9.00	0.54	0.51	0.53	0.53	0.53	0.03	1
CN2H6	Methylhydrazine	9.30	-0.55	-0.78	-0.72	-0.72	-0.72	-0.69	1
C2N2	Cyanogen	13.36	0.43	0.22	0.22	0.22	0.22	0.51	1
CN3H3	Methyl Azide	9.81	0.11	0.12	0.13	0.13	0.13	0.08	1
H2O	Water	12.62	-0.51	-0.75	-0.71	-0.71	-0.71	-0.36	3
Li2O	Lithium oxide (Li2O)	6.20	1.61	1.85	1.85	1.85	1.85	-	1
CO	Carbon monoxide	14.01	-1.68	-1.99	-1.99	-1.99	-1.99	-0.99	1
CH2O	Formaldehyde	10.10	0.25	0.10	0.10	0.10	0.10	0.46	1
CH4O	Methanol	10.96	-0.23	-0.45	-0.43	-0.43	-0.43	0.00	1
BCH3O	BH3CO	11.92	-0.29	-0.17	-0.18	-0.18	-0.18	-	10
C2H2O	Ketene	9.64	0.25	0.20	0.22	0.22	0.22	-0.16	1
C2H4O	Acetaldehyde	10.21	0.09	0.01	0.03	0.03	0.03	0.36	1
C2H4O	Ethylene oxide	10.57	-0.02	-0.30	-0.30	-0.30	-0.30	0.49	3
C2H6O	Dimethyl ether	10.04	-0.09	-0.31	-0.28	-0.28	-0.28	0.41	1
C2H6O	Ethanol	10.60	-0.07	-0.21	-0.21	-0.21	-0.21	0.09	1
C3H4O	Acrolein	10.11	0.16	0.08	0.08	0.08	0.08	0.41	1
C3H6O	Acetone	9.72	0.52	0.51	0.54	0.54	0.54	0.85	1
C3H6O	Propanal	10.00	0.19	0.09	0.10	0.10	0.10	0.44	1
C4H4O	Furan	8.88	0.67	0.66	0.66	0.66	0.66	0.34	1
C4H8O	Butanal	9.83	0.35	0.26	0.27	0.27	0.27	0.61	1
C4H10O	Diethyl ether	9.60	0.13	-0.01	-0.01	-0.01	-0.01	0.61	1
C7H6O	Benzaldehyde	9.70	0.47	0.36	0.36	0.36	0.36	0.07	1
C7H8O	Anisole	8.40	0.57	0.42	0.43	0.43	0.43	0.43	1
CNHO	Hydrogen isocyanate	11.60	-0.41	-0.37	-0.37	-0.37	-0.37	-0.37	1
CO2	Carbon dioxide	13.78	-1.02	-0.79	-0.79	-0.79	-0.79	-0.87	3
CH2O2	Formic acid	11.51	0.02	0.07	0.07	0.07	0.07	0.14	1
C2H2O2	trans Glyoxal	10.59	-0.32	-0.50	-0.50	-0.50	-0.50	-0.15	1
C2H4O2	Acetic acid	10.80	0.51	0.60	0.62	0.62	0.62	0.68	1
C2H4O2	Methyl formate	11.02	0.11	0.15	0.17	0.17	0.17	0.36	11
C2H6O2	Dimethyl peroxide	10.60	-1.24	-1.63	-1.60	-1.60	-1.60	-0.47	1
C3O2	Carbon suboxide	10.60	0.08	0.19	0.19	0.19	0.19	-0.21	1
C3H4O2	beta-Propiolactone	10.60	0.44	0.57	0.59	0.59	0.59	0.63	1
C3H6O2	Methyl acetate	10.60	0.35	0.45	0.47	0.47	0.47	0.65	1
C3H6O2	Propionic acid	10.50	0.68	0.76	0.77	0.77	0.77	0.86	1
C5H8O2	Acetylacetone	9.15	1.20	1.25	1.26	1.26	1.26	1.45	1
C7H6O2	Benzoic acid	9.80	0.46	0.39	0.39	0.39	0.39	0.06	1
CNH3O2	Methyl nitrite	11.00	-0.58	-0.87	-0.85	-0.85	-0.85	-0.05	1
CNH3O2	Nitromethane	11.30	-0.06	0.10	0.12	0.12	0.12	0.42	1
C3NH7O2	Alanine	8.90	1.07	1.07	1.13	1.13	1.14	1.03	1
C6NH5O2	Nitrobenzene	9.90	0.83	0.72	0.72	0.72	0.72	0.42	1
O3	Ozone	12.75	-0.11	-1.22	-1.22	-1.22	-1.22	-0.19	4
C4H2O3	Maleic anhydride	10.84	0.70	0.84	0.84	0.84	0.84	1.04	1
C7H6O3	o-Salicylic acid	9.80	-0.19	-0.20	-0.21	-0.21	-0.21	-0.55	1
C2H2O4	Oxalic acid	11.20	0.05	0.11	0.11	0.11	0.11	0.37	1
N2O4	Dinitrogen tetroxide	11.40	-0.19	-0.22	-0.22	-0.22	-0.22	-0.25	1
N2O5	Dinitrogen pentoxide	12.30	0.04	0.30	0.30	0.30	0.30	0.92	1
HF	Hydrogen fluoride	16.06	-0.26	-0.24	-0.24	-0.24	-0.24	-0.44	12
LiF	Lithium fluoride	11.30	0.09	1.10	1.10	1.10	1.10	-	13
CH3F	Fluoromethane	13.31	-0.14	-0.09	-0.04	-0.04	-0.04	-0.79	14
C2HF	Fluoroacetylene	11.30	0.34	0.29	0.29	0.29	0.29	0.04	1
C2H3F	Fluoroethylene	10.58	0.26	0.22	0.23	0.23	0.23	-0.29	1
C2H5F	Fluoroethane	12.43	-0.32	-0.27	-0.26	-0.26	-0.26	-0.71	1
C3H7F	2-Fluoropropane	11.08	0.86	0.84	0.88	0.88	0.88	0.65	1
C6H5F	Fluorobenzene	9.19	0.75	0.59	0.59	0.59	0.59	0.27	1
NOF	Nitrosyl fluoride	12.94	-1.13	-1.53	-1.53	-1.53	-1.53	-0.44	15
C7H5O2F	p-Fluorobenzoic acid	9.90	0.44	0.38	0.38	0.38	0.38	-0.04	1
NO2F	Fluorine nitrite	13.51	-0.77	-0.67	-0.67	-0.67	-0.67	-0.40	15
BeF2	Beryllium difluoride	14.50	0.70	0.38	0.38	0.38	0.38	-	1
CH2F2	Difluoromethane	13.17	0.02	0.21	0.19	0.19	0.19	-0.68	14
C2F2	Difluoroacetylene	11.20	0.44	0.34	0.34	0.34	0.34	0.16	1
C2H2F2	gem-Difluoroethylene	10.72	0.08	0.07	0.07	0.07	0.07	-0.55	1
C2H4F2	1,1-Difluoroethane	12.80	0.05	0.10	0.15	0.15	0.14	-0.39	1
N2F2	trans-Difluorodiazene	13.40	-1.26	-1.87	-1.87	-1.87	-1.87	-1.24	16
OF2	Difluorine oxide	13.26	-1.39	-2.06	-2.06	-2.06	-2.06	-0.15	16
BF3	Boron trifluoride	15.70	-0.83	-0.44	-0.44	-0.44	-0.44	-	1
CHF3	Trifluoromethane	14.80	-0.34	-0.27	-0.27	-0.27	-0.27	-0.57	1
C2HF3	Trifluoroethylene	10.54	0.44	0.41	0.41	0.41	0.41	-0.15	1
C2H3F3	1,1,1-Trifluoroethane	13.80	0.27	0.25	0.32	0.32	0.32	0.14	1
C7H5F3	Trifluoromethylbenzene	9.68	0.78	0.62	0.62	0.62	0.62	0.41	1
NF3	Nitrogen trifluoride	13.73	-0.33	-0.91	-0.91	-0.91	-0.91	-0.16	1
C2HO2F3	Trifluoroacetic acid	12.00	0.21	0.27	0.27	0.27	0.27	0.55	1
CF4	Carbon tetrafluoride	16.23	-0.14	-0.19	-0.19	-0.19	-0.19	0.65	1
C2F4	Tetrafluoroethylene	10.50	0.59	0.51	0.51	0.51	0.51	0.09	1
N2F4	Tetrafluorohydrazine	12.00	0.82	0.08	0.08	0.08	0.08	0.54	1
C6HF5	Pentafluorobenzene	9.75	0.99	0.83	0.83	0.83	0.83	0.53	1
C2F6	Hexafluoroethane	14.60	-0.34	-0.23	-0.24	-0.24	-0.23	-0.36	1
C6F6	Hexafluorobenzene	10.90	0.14	-0.02	-0.02	-0.02	-0.02	-0.25	1
C3OF6	Perfluoroacetone	12.10	0.07	-0.04	-0.04	-0.04	-0.04	0.54	1
NaBO2	NaBO2	9.20	0.50	0.40	0.40	0.40	0.40	-	13
MgC10H10	Dicyclopentadienyl magnesium	11.00	-2.20	-2.39	-2.39	-2.39	-2.39	-	1
MgF2	Magnesium difluoride	13.30	0.06	-0.47	-0.47	-0.47	-0.47	-	13
AlC3H9	Trimethylaluminum	9.76	0.34	0.44	0.55	0.55	0.55	-	17
SiC2H6	Vinylsilane	10.40	0.31	0.06	0.08	0.08	0.08	-	1
SiC2H8	Dimethylsilane	11.20	0.31	-0.71	-0.57	-0.57	-0.57	-	1
SiC2H8	Ethylsilane	10.18	0.75	0.10	0.17	0.17	0.18	-	13
SiC3H10	Trimethylsilane	10.70	0.53	-0.56	-0.44	-0.44	-0.44	-	1
SiC4H12	Tetramethylsilane	9.80	1.18	0.03	0.13	0.13	0.14	-	1
SiH2F2	Difluorosilane	12.85	0.29	-1.29	-1.29	-1.29	-1.29	-	18
SiF4	Silicon tetrafluoride	15.81	-0.10	-0.46	-0.46	-0.46	-0.46	-	19
Si2C6NH19	Hexamethyldisilazane	8.66	0.06	0.47	0.48	0.48	0.48	-	20
PH3	Phosphine	9.98	1.21	-0.27	-0.25	-0.25	-0.25	0.01	21
CPH	Methinophosphine	10.79	1.81	0.33	0.33	0.33	0.33	-0.10	1
CPH5	Methylphosphine	9.72	0.55	-0.43	-0.41	-0.41	-0.41	-0.23	1
C2PH7	Dimethylphosphine	9.10	0.44	-0.18	-0.16	-0.16	-0.16	-0.01	1
C3PH9	Trimethylphosphine	8.60	0.41	0.04	0.06	0.06	0.06	0.26	13
C3PH9O3	Trimethyl phosphite	9.00	0.34	0.58	0.61	0.61	0.61	0.44	1
PF3	Phosphorus trifluoride	9.71	1.74	1.79	1.79	1.79	1.79	0.66	21
POF3	Phosphorus oxyfluoride	12.77	-1.14	0.28	0.28	0.28	0.28	-0.21	1
H2S	Hydrogen sulfide (H2S)	10.43	-1.06	-0.99	-0.99	-0.99	-0.99	-0.63	13
CS	Carbon sulfide	11.30	-0.59	-0.70	-0.70	-0.70	-0.70	-0.33	1
CH2S	Thioformaldehyde	9.34	-0.57	-0.45	-0.45	-0.45	-0.45	-0.32	22
CH4S	Thiomethanol	9.44	-0.58	-0.52	-0.52	-0.52	-0.52	-0.15	13
C2H2S	Thioketene, H2CCS	8.89	-0.11	0.04	0.05	0.05	0.05	-0.22	23
C2H4S	Thiirane	8.87	0.06	0.16	0.15	0.15	0.15	0.37	13
C2H6S	Dimethyl thioether	8.65	-0.23	-0.18	-0.19	-0.19	-0.19	0.21	13
C2H6S	Thioethanol	9.21	-0.37	-0.30	-0.31	-0.31	-0.31	0.05	24
C3H6S	Thietane	8.65	-0.06	0.03	0.02	0.02	0.02	0.27	25
C3H8S	1-Propanthiol	9.19	-0.34	-0.27	-0.27	-0.27	-0.27	0.08	1
C3H8S	Isopropanthiol	9.14	-0.32	-0.24	-0.24	-0.24	-0.24	0.13	1
C4H4S	Thiophene	8.95	0.09	0.09	0.10	0.10	0.10	0.17	13
C4H8S	Tetrahydrothiophene	8.60	-0.21	-0.13	-0.14	-0.14	-0.14	0.18	1
C4H10S	Butanethiol	9.15	-0.31	-0.23	-0.24	-0.24	-0.24	0.12	1
C6H6S	Thiophenol	8.47	0.21	0.24	0.24	0.24	0.24	0.24	25
NS	Sulfur nitride	8.87	0.09	1.72	1.72	1.72	1.72	0.28	1
CNHS	Hydrogen isothiocyanate	9.94	-0.72	-0.62	-0.62	-0.62	-0.62	-0.62	1
C2NH3S	Methyl isothiocyanate	9.37	-0.49	-0.38	-0.37	-0.37	-0.37	-0.27	1
C2NH3S	Methyl thiocyanate	9.96	-0.59	-0.49	-0.49	-0.49	-0.49	-0.34	1
CSO	Carbon oxysulfide	11.20	-1.01	-0.81	-0.81	-0.81	-0.81	-0.73	1
C2H4SO	Thiolacetic acid	9.70	-0.02	0.16	0.16	0.16	0.16	0.43	1
C2H6SO	Dimethyl sulfoxide	9.01	-0.39	-0.65	-0.65	-0.65	-0.65	0.08	1
SO2	Sulfur dioxide	12.30	-2.22	-2.50	-2.50	-2.50	-2.50	-2.02	13
SO3	Sulfur trioxide	11.00	1.21	1.23	1.23	1.23	1.23	2.91	13
SF	Sulfur fluoride	10.00	-0.52	-0.22	-0.22	-0.22	-0.22	-0.05	1
SF2	Sulfur difluoride	10.20	-0.87	-0.68	-0.68	-0.68	-0.68	-0.43	1
CSF2	Thiocarbonyl difluoride	10.46	-0.43	-0.33	-0.33	-0.33	-0.33	-0.13	1
SOF2	Thionyl fluoride	12.58	-2.14	-2.29	-2.29	-2.29	-2.29	-1.84	1
SO2F2	Sulfuryl fluoride	13.04	-0.26	-0.08	-0.08	-0.08	-0.08	1.08	1
SF4	Sulfur tetrafluoride	12.05	-1.71	-1.68	-1.68	-1.68	-1.68	-2.04	1
SF6	Sulfur hexafluoride	15.70	0.04	0.12	0.12	0.12	0.12	2.25	1
PS	Phosphorus sulfide	9.00	-0.77	0.77	0.77	0.77	0.77	-0.09	1
H2S2	Hydrogen disulfide	10.01	-0.62	-0.47	-0.47	-0.47	-0.47	-0.28	26
CS2	Carbon disulfide	10.08	-0.98	-0.72	-0.72	-0.72	-0.72	-0.80	13
C2H6S2	2,3-Dithiabutane	8.71	0.08	0.17	0.17	0.17	0.16	0.71	13
C2H6S2	Ethanedithiol-1,2	9.30	-0.27	-0.17	-0.17	-0.17	-0.17	0.14	25
C2N2S2	S2(CN)2	11.05	-0.78	-0.64	-0.64	-0.64	-0.65	-0.27	1
S2F2	FSSF	10.68	-1.03	-0.75	-0.75	-0.75	-0.75	-0.20	1
C3H4S3	1,3-Dithiolan-2-thione	8.40	0.34	0.45	0.45	0.45	0.45	0.50	1
S8	S8	9.04	-0.15	-0.06	-0.07	-0.07	-0.07	0.91	13
HCl	Hydrogen chloride	12.75	-1.02	-1.16	-1.16	-1.16	-1.16	-0.72	12
LiCl	Lithium chloride	9.57	0.26	0.36	0.36	0.36	0.36	-	1
CH3Cl	Methyl chloride	11.30	-0.35	-0.61	-0.60	-0.60	-0.60	-0.22	1
C7H5ClO	Benzoyl chloride	9.90	0.68	0.53	0.54	0.52	0.54	0.27	1
NClO	Nitrosyl chloride	10.90	0.12	-0.30	-0.30	-0.16	-0.30	0.49	1
NClO2	Nitryl chloride	11.40	0.47	0.58	0.58	0.59	0.58	1.01	1
ClF	Chlorine fluoride	12.02	-0.29	-0.52	-0.52	-0.52	-0.52	-0.18	27
BeClF	Beryllium chloride fluoride	13.00	-1.18	-1.07	-1.07	-1.07	-1.07	-	1
CH2ClF	Fluorochloromethane	11.74	-0.43	-0.61	-0.61	-0.61	-0.61	-0.37	1
CHClF2	Difluorochloromethane	12.60	-0.76	-0.89	-0.89	-0.89	-0.89	-0.65	1
CClF3	Trifluorochloromethane	10.30	2.13	2.03	2.03	2.03	2.03	2.46	1
SClO2F	SO2ClF	12.61	-0.18	-0.18	-0.18	-0.18	-0.18	0.68	1
Li2Cl2	Lithium chloride, dimer	10.20	0.31	0.54	0.54	0.54	0.56	-	1
BeCl2	Beryllium dichloride	12.50	-0.60	-0.91	-0.91	-0.91	-0.91	-	1
CH2Cl2	Dichloromethane	11.30	-0.08	-0.38	-0.38	-0.38	-0.38	0.04	1
CCl2O	Carbonyl chloride	11.84	0.10	-0.09	-0.09	-0.13	-0.09	0.11	1
CHCl2F	Fluorodichloromethane	12.00	-0.27	-0.63	-0.63	-0.63	-0.63	-0.36	1
CCl2F2	Difluorodichloromethane	12.30	-0.21	-0.56	-0.56	-0.56	-0.56	-0.23	1
MgCl2	Magnesium dichloride	10.50	0.87	0.81	0.81	0.81	0.81	-	1
SiH2Cl2	Dichlorosilane	11.70	0.06	-0.68	-0.67	-0.67	-0.68	-	18
SiC2H6Cl2	Dichlorodimethylsilane	10.79	0.39	-0.33	-0.25	-0.25	-0.25	-	1
SCl2	Sulfur dichloride	9.70	0.04	-0.11	-0.11	-0.11	-0.11	0.40	1
SCl2O	Thionyl chloride	11.10	-0.49	-0.70	-0.70	-0.70	-0.70	0.26	1
SCl2O2	Sulfuryl chloride	12.40	0.05	-0.03	-0.03	-0.05	-0.03	0.81	1
S2Cl2	ClSSCl	9.40	0.52	0.43	0.44	0.44	0.43	1.15	1
BCl3	Boron trichloride	11.62	0.20	-0.11	-0.11	-0.11	-0.11	-	1
CCl3	Trichloromethyl	8.28	1.25	0.89	0.89	0.89	0.89	1.27	1
CHCl3	Chloroform	11.48	0.14	-0.19	-0.19	-0.19	-0.19	0.07	1
B3N3H3Cl3	B3N3Cl3H3	10.55	0.06	0.16	0.16	0.15	0.16	-	28
CCl3F	Fluorotrichloromethane	11.90	0.15	-0.29	-0.29	-0.29	-0.29	0.03	1
AlCl3	Aluminum trichloride	12.01	-0.99	-0.53	-0.53	-0.53	-0.53	-	1
PCl3	Phosphorus trichloride	10.50	-0.25	0.05	0.05	0.05	0.05	0.06	1
PCl3O	Phosphorus oxychloride	11.85	-1.02	0.33	0.33	0.36	0.33	1.36	1
LiAlCl4	LiAlCl4	10.50	0.38	0.77	0.77	0.77	0.77	-	1
SiCl4	Silicon tetrachloride	11.79	0.20	-0.22	-0.22	-0.22	-0.21	-	29
PCl5	Phosphorus pentachloride	10.80	-0.14	0.75	0.75	0.75	0.75	1.67	1
C2Cl6	Hexachloroethane	11.20	0.67	0.19	0.19	0.19	0.19	0.35	1
KBO2	KBO2	8.62	0.89	0.61	0.61	0.61	0.61	-	1
KCl	Potassium chloride	8.44	0.82	-0.08	-0.08	-0.08	-0.08	-	1
ZnC2H6	Dimethyl zinc	9.40	-0.69	0.00	0.12	0.12	0.13	-	1
ZnC4H10	Diethyl zinc	8.60	-0.33	0.30	0.36	0.36	0.37	-	1
ZnCl2	Zinc dichloride	11.87	-0.58	-0.48	-0.48	-0.48	-0.48	-	30
GeH4	Germane	11.31	0.69	0.85	0.86	0.86	0.86	-	31
GeC4H12	Tetramethylgermanium	9.29	0.94	0.81	0.90	0.90	0.90	-	32
GeC7H18	t-Butyltrimethylgermane	8.98	0.11	0.12	0.12	0.12	0.12	-	32
GeC8H20	Tetraethylgermanium	9.30	0.21	0.23	0.26	0.26	0.25	-	1
GeO	Germanium oxide	11.25	-2.55	-2.14	-2.14	-2.14	-2.14	-	1
GeF4	Germanium tetrafluoride	16.06	-2.63	-1.57	-1.57	-1.57	-1.57	-	1
GeC3H9Cl	Trimethylchlorogermane	10.50	-0.26	-0.25	-0.22	-0.22	-0.22	-	33
GeCl4	Germanium tetrachloride	11.88	-0.24	0.14	0.14	0.14	0.14	-	19
Ge2C6H18	Hexamethyl digermane	8.18	0.70	0.29	0.30	0.30	0.28	-	32
Ge3NH9	Trigermylamine	9.20	-0.95	-1.25	-1.25	-1.25	-1.25	-	1
AsH3	Arsine	10.58	-1.04	-1.04	-1.02	-1.02	-1.02	-	1
C3AsH9	Trimethylarsine	8.65	-0.22	-0.06	-0.04	-0.04	-0.05	-	1
AsF3	Arsenic trifluoride	12.30	-1.27	-1.47	-1.47	-1.47	-1.47	-	1
AsCl3	Arsenic trichloride	10.55	0.25	0.07	0.07	0.07	0.07	-	1
As4O6	Arsenic trioxide dimer	10.01	-0.25	-0.83	-0.83	-0.83	-0.83	-	1
H2Se	Hydrogen selenide	9.88	-1.59	-1.12	-1.12	-1.12	-1.12	-	1
C2H6Se	Dimethylselenium	8.40	-0.52	-0.20	-0.20	-0.20	-0.20	-	1
C4H4Se	Selenophene	8.78	-0.45	0.03	0.03	0.03	0.03	-	1
C4H8Se	Tetrahydroselenophene	8.14	-0.30	-0.01	-0.01	-0.01	-0.01	-	1
SeCl2	Selenium dichloride	9.50	-0.62	-0.30	-0.30	-0.30	-0.30	-	1
CSe2	Carbon diselenide	9.25	-1.38	-0.47	-0.47	-0.47	-0.47	-	1
Se2Cl2	ClSeSeCl	9.81	-1.04	-0.61	-0.62	-0.62	-0.62	-	1
HBr	Hydrogen bromide	11.71	-1.06	-0.57	-0.57	-0.57	-0.57	-0.52	12
LiBr	Lithium bromide	9.43	-0.46	-0.23	-0.23	-0.23	-0.23	-	1
CH3Br	Bromomethane	10.53	-0.32	0.07	0.08	0.08	0.08	-0.02	1
C2H3Br	Bromoethylene	9.90	0.06	0.32	0.32	0.32	0.32	0.17	1
C2H5Br	Bromoethane	10.28	-0.16	0.19	0.19	0.19	0.19	0.09	1
C3H7Br	1-Bromopropane	10.18	-0.06	0.30	0.30	0.30	0.30	0.20	1
C6H5Br	Bromobenzene	9.25	0.35	0.40	0.40	0.40	0.40	0.24	1
C2H3BrO	Acetyl bromide	10.55	0.01	0.32	0.33	0.33	0.33	0.20	29
CBrF3	Bromotrifluoromethane	12.10	-0.61	-0.10	-0.10	-0.10	-0.10	-0.19	1
NaBr	Sodium bromide	8.31	0.85	0.09	0.09	0.09	0.09	-	1
KBr	Potassium bromide	7.85	0.97	0.05	0.05	0.05	0.05	-	1
GeC3H9Br	Trimethylbromogermane	10.00	-0.25	0.03	0.03	0.03	0.04	-	33
Br2	Bromine	10.70	-0.20	0.01	0.01	0.01	0.01	-0.11	1
Li2Br2	Lithium bromide, dimer	10.05	-0.69	-0.50	-0.50	-0.50	-0.48	-	1
CH2Br2	Dibromomethane	10.50	-0.14	0.10	0.10	0.10	0.10	-0.05	1
CBr2F2	Difluorodibromomethane	11.18	-0.18	-0.07	-0.07	-0.07	-0.07	-0.26	1
C2Br2F4	1,2-Dibromotetrafluoroethane	11.44	-0.15	0.08	0.08	0.08	0.15	-0.56	1
ZnBr2	Zinc dibromide	10.89	-0.58	0.18	0.18	0.18	0.18	-	1
SeBr2	Selenium dibromide	9.17	-0.41	-0.25	-0.25	-0.25	-0.25	-	1
CHBr3	Bromoform	10.50	0.07	0.25	0.25	0.25	0.25	0.06	1
PBr3	Phosphorus tribromide	10.00	-0.30	-0.20	-0.20	-0.20	-0.21	0.21	1
GaBr3	Gallium tribromide	10.94	-0.02	0.32	0.32	0.32	0.32	-	1
RbCl	Rubidium chloride	8.50	0.34	0.07	0.07	0.07	0.07	-	1
RbBr	Rubidium bromide	7.94	0.14	0.12	0.12	0.12	0.12	-	1
CdC2H6	Dimethyl cadmium	8.80	1.60	-0.30	-0.20	-0.20	-0.20	-	1
CdC4H10	Diethyl cadmium	8.20	1.14	-0.17	-0.12	-0.12	-0.12	-	1
CdF2	Cadmium difluoride	13.18	0.77	-0.98	-0.98	-0.98	-0.98	-	1
CdCl2	Cadmium dichloride	11.30	0.20	-0.23	-0.23	-0.23	-0.23	-	1
CdBr2	Cadmium dibromide	10.58	-0.02	-0.10	-0.10	-0.10	-0.10	-	1
InCl	Indium chloride	9.71	-0.21	0.18	0.18	0.18	0.18	-	1
InBr3	Indium tribromide	10.30	0.44	1.09	1.09	1.09	1.09	-	1
SnH4	Tin tetrahydride (stannane)	9.20	2.19	2.11	2.11	2.11	2.11	-	34
SnC4H12	Tetramethyltin	8.90	1.64	1.23	1.33	1.33	1.33	-	1
SnC8H20	Tetraethyltin	8.90	0.89	0.48	0.52	0.52	0.52	-	1
SnF2	Tin difluoride	8.00	3.28	1.67	1.67	1.67	1.67	-	1
SnS	Tin sulfide	9.40	-0.45	-0.30	-0.30	-0.30	-0.30	-	1
SnC3H9Cl	Trimethyltin chloride	9.88	0.60	0.58	0.61	0.61	0.62	-	35
SnCl2	Tin dichloride	10.10	0.48	-0.55	-0.55	-0.55	-0.55	-	36
SnCl4	Tin tetrachloride	11.90	0.06	0.35	0.35	0.35	0.35	-	19
SnGeC6H18	GeMe3-SnMe3	8.20	0.99	0.50	0.50	0.50	0.49	-	37
SnSe	Tin selenide	9.00	-0.31	0.07	0.07	0.07	0.07	-	1
SnC3H9Br	Trimethyltin bromide	9.60	0.19	0.53	0.54	0.54	0.54	-	35
SnBr2	Tin dibromide	9.80	0.06	-0.65	-0.65	-0.65	-0.66	-	1
SnBr4	Tin tetrabromide	11.00	-0.02	0.50	0.50	0.50	0.50	-	29
SbH3	Stibine	9.51	0.64	-0.48	-0.47	-0.47	-0.47	-	1
C3SbH9	Trimethylstibine	8.48	0.49	0.23	0.20	0.20	0.20	-	1
C18SbH15	Triphenylstibine	8.08	0.95	0.73	0.71	0.72	0.73	-	1
SbF3	Antimony trifluoride	12.61	-0.28	-0.81	-0.81	-0.81	-0.81	-	1
SbCl3	Antimony trichloride	10.70	0.42	-0.04	-0.04	-0.04	-0.05	-	1
TeSe	Selenium telluride	8.80	-0.90	-0.73	-0.73	-0.73	-0.73	-	1
SnTe	Tin telluride	8.61	-0.54	-0.09	-0.09	-0.09	-0.09	-	1
HI	Hydrogen iodide	10.39	-0.84	-0.20	-0.20	-0.20	-0.20	-0.45	21
LiI	Lithium iodide	8.44	0.39	-0.35	-0.35	-0.35	-0.35	-	1
CH3I	Methyl iodide	9.50	-0.48	0.37	0.38	0.38	0.38	0.00	1
C2H5I	Iodoethane	9.34	-0.37	0.38	0.38	0.38	0.38	0.11	1
C3H7I	1-Iodopropane	9.27	-0.30	0.47	0.47	0.47	0.47	0.19	1
C3H7I	2-Iodopropane	9.40	-0.48	0.17	0.17	0.17	0.17	0.01	1
C4H9I	1-Butyl iodide	9.20	-0.24	0.54	0.54	0.54	0.54	0.26	1
C6H5I	Iodobenzene	8.70	0.17	0.71	0.71	0.71	0.71	0.35	1
C6H11I	Iodocyclohexane	8.91	0.00	0.67	0.68	0.68	0.68	0.50	1
C7H7I	Benzyl iodide	8.91	0.05	0.40	0.40	0.40	0.41	0.34	1
CIF3	Trifluoroiodomethane	10.45	-0.54	0.56	0.56	0.56	0.56	0.23	1
NaI	Sodium iodide	7.64	0.96	-0.21	-0.21	-0.21	-0.21	-	1
ICl	Iodine chloride	10.10	-0.57	0.16	0.16	0.16	0.16	0.06	38
GaI	Gallium iodide	9.00	-0.10	0.49	0.49	0.49	0.49	-	1
IBr	Iodine bromide	9.85	-0.42	0.33	0.33	0.33	0.33	0.29	38
RbI	Rubidium iodide	7.30	1.17	-0.37	-0.36	-0.36	-0.36	-	1
Li2I2	Lithium iodide, dimer	9.23	-0.16	-0.90	-0.90	-0.90	-0.87	-	1
CH2I2	Diiodomethane	9.46	-0.31	0.29	0.29	0.29	0.30	-0.14	1
C2I2	Diiodoacetylene	9.03	-0.23	0.83	0.83	0.83	0.83	0.09	39
MgI2	Magnesium diiodide	9.57	0.03	0.21	0.21	0.21	0.21	-	1
CaI2	Calcium diiodide	10.10	-0.52	-0.73	-0.73	-0.73	-0.73	-	1
ZnI2	Zinc diiodide	9.73	-0.19	0.43	0.43	0.43	0.44	-	1
SrI2	Strontium diiodide	10.00	-0.75	-0.63	-0.63	-0.63	-0.63	-	1
GaI3	Gallium triiodide	9.51	0.34	0.73	0.73	0.73	0.73	-	1
GeI4	Germanium tetraiodide	9.42	0.48	0.86	0.86	0.86	0.86	-	1
CsF	Cesium fluoride	9.70	0.35	-0.52	-0.52	-0.52	-0.52	-	1
CsAlF4	Cesium tetrafluoroaluminate	13.12	-1.20	-	-	-	-	-	1
CsCl	Cesium chloride	7.84	1.06	0.73	0.73	0.73	0.73	-	1
CsBr	Cesium bromide	8.00	0.31	0.31	0.31	0.31	0.31	-	1
CsI	Cesium iodide	7.20	0.69	0.76	0.76	0.76	0.76	-	1
BaCl2	Barium dichloride	10.00	0.42	0.08	0.08	0.08	0.08	-	1
HgC2H6	Dimethylmercury	9.33	0.80	-0.31	-0.14	-0.14	-0.14	-	40
HgC4H10	Diethylmercury	8.45	1.04	-0.13	-0.06	-0.06	-0.07	-	40
HgC6H14	Di-n-propylmercury	8.29	1.25	0.16	0.24	0.24	0.24	-	40
HgC12H10	Diphenylmercury	8.30	1.46	1.03	1.03	1.03	1.03	-	1
HgCH3Cl	Methylmercuric chloride	10.88	0.15	-0.63	-0.49	-0.49	-0.50	-	41
HgC2H5Cl	Ethylmercuric chloride	10.22	0.55	-0.67	-0.60	-0.60	-0.60	-	42
HgC3H7Cl	n-Propylmercuric chloride	10.15	0.65	-0.51	-0.43	-0.43	-0.45	-	42
HgCl2	Mercury dichloride	11.37	0.13	-0.07	-0.07	-0.07	-0.07	-	41
HgCH3Br	Methylmercuric bromide	9.25	0.94	0.59	0.71	0.71	0.71	-	41
HgBr2	Mercury dibromide	10.62	-0.10	-0.10	-0.10	-0.10	-0.10	-	41
HgI2	Mercury diiodide	9.50	0.06	0.39	0.39	0.39	0.39	-	41
Hg2	Mercury, dimer	9.40	1.13	1.86	1.86	1.86	1.86	-	1
TlF	Thallium fluoride	10.80	0.98	0.45	0.45	0.45	0.45	-	1
TlCl	Thallium chloride	9.89	0.89	0.05	0.05	0.05	0.05	-	1
TlI	Thallium iodide	8.47	0.31	0.40	0.40	0.40	0.40	-	1
LiPb	Lithium plumbide	6.40	0.63	-0.17	-0.17	-0.17	-0.17	-	1
PbC4H12	Tetramethyllead	8.90	1.51	0.53	0.65	0.65	0.64	-	43
PbC7H18	t-Butyltrimethyllead	7.99	1.21	0.26	0.29	0.29	0.29	-	32
PbC8H20	Tetraethyllead	8.13	1.51	0.72	0.77	0.77	0.77	-	43
PbC10H10	Bicyclopentadienyllead (plumbocene)	7.53	1.17	0.67	0.67	0.67	0.67	-	1
PbO	Lead oxide	9.08	0.75	0.45	0.45	0.45	0.45	-	44
PbO2	Lead dioxide	8.87	2.07	1.65	1.65	1.65	1.65	-	44
PbF2	Lead difluoride	11.84	0.17	-0.73	-0.74	-0.74	-0.74	-	45
PbCl2	Lead dichloride	10.34	0.29	0.07	0.07	0.07	0.08	-	46
PbBr2	Lead dibromide	9.85	0.21	-0.19	-0.19	-0.19	-0.19	-	46
PbTe	Lead telluride	8.04	-1.31	0.47	0.47	0.47	0.47	-	1
PbI2	Lead diiodide	8.90	0.31	-0.04	-0.04	-0.04	-0.06	-	46
Pb2C6H18	Hexamethyldiplumbane	7.41	0.49	0.68	0.70	0.70	0.70	-	32
LiBi	Lithium bismuthide	6.00	-0.50	-2.65	-2.66	-2.66	-2.66	-	1
BiC5H5	C5H5Bi (Bismin)	7.90	0.14	0.10	0.10	0.10	0.10	-	1
BiC18H15	Triphenylbismuth	7.45	1.53	1.39	1.39	1.39	1.39	-	1
BiF3	Bismuth trifluoride	12.00	-0.69	0.08	0.08	0.08	0.08	-	1
Bi2	Bismuth, dimer	7.30	0.91	-0.71	-0.71	-0.71	-0.71	-	1

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