Errors in Dipole

Date: Thu Mar 11 09:02:33 2021

Errors in Dipole

Errors in Dipole (D)

Empirical	Name	Expt.	PM7	PM6-D3H4	PM6	PM6-DH2X	PM6-DH+	RM1	Ref.
LiH	Lithium hydride	5.70	-3.71	-2.58	-2.58	-2.58	-2.58	-	1
BH	Borane(1)	1.27	0.32	-0.69	-0.69	-0.69	-0.69	-	2
B4H10	Tetraborane(10)	0.56	0.40	0.64	0.71	0.71	0.71	-	3
B10H14	Decaborane(14)	3.34	1.91	1.17	1.13	1.13	1.14	-	1
LiCH3	Methyl lithium	5.71	-0.29	0.07	-0.04	-0.04	-0.04	-	4
LiC2H	Lithium acetylide	6.08	0.01	0.34	0.34	0.34	0.34	-	4
LiC2H3	LiCH=CH2	5.98	-0.47	-0.11	-0.11	-0.11	-0.11	-	4
LiC2H5	Ethyl lithium	5.71	-0.23	0.08	0.03	0.03	0.03	-	4
B4C2H6	C2B4H6	1.50	0.98	-0.07	-0.07	-0.07	-0.07	-	5
C3H4	Cyclopropene	0.45	-0.28	-0.26	-0.27	-0.27	-0.27	-0.08	6
C3H4	Propyne	0.78	0.35	0.40	0.44	0.44	0.45	-0.31	6
C3H6	Propene	0.37	0.21	0.24	0.26	0.26	0.26	-0.09	6
C3H8	Propane	0.08	-0.03	-0.05	-0.02	-0.02	-0.02	-0.06	6
LiC3H7	Isopropyl lithium	5.92	-0.60	-0.30	-0.32	-0.32	-0.32	-	4
C4H6	Bicyclobutane	0.68	-0.37	-0.34	-0.35	-0.35	-0.35	-0.28	6
C4H6	Cyclobutene	0.13	0.29	0.23	0.25	0.25	0.25	0.02	6
LiC4H9	t-Butyl lithium	6.33	-1.00	-0.64	-0.68	-0.68	-0.68	-	4
B2C4H6	C4B2H6	2.26	-1.58	-1.61	-1.60	-1.60	-1.60	-	7
C5H6	Cyclopentadiene	0.42	0.38	0.28	0.30	0.30	0.30	0.07	6
C5H8	Cyclopentene	0.20	0.26	0.19	0.22	0.22	0.22	-0.04	6
BeC5H6	Cyclopentadienylberyllium hydride	2.08	-1.39	-1.63	-1.63	-1.63	-1.62	-	8
C6H6	Fulvene	0.42	0.15	-0.15	-0.15	-0.15	-0.15	0.08	9
LiC6H5	Phenyl lithium	6.29	0.20	0.68	0.68	0.68	0.68	-	4
C7H8	Toluene	0.36	0.28	0.28	0.32	0.32	0.32	-0.06	6
NH3	Ammonia	1.47	0.71	0.67	0.78	0.78	0.78	0.09	6
LiNH2	LiNH2	4.86	0.20	-0.21	-0.22	-0.22	-0.22	-	4
CNH	Hydrogen cyanide	2.98	-0.21	-0.33	-0.33	-0.33	-0.33	-0.40	6
CNH5	Methylamine	1.31	0.70	0.66	0.72	0.72	0.72	0.17	6
LiCN	Lithium isocyanide	9.28	-1.66	-1.43	-1.43	-1.43	-1.43	-	4
C2NH3	Acetonitrile	3.92	0.01	-0.14	-0.09	-0.09	-0.09	-0.72	6
C2NH3	Methyl isocyanide	3.85	-1.03	-0.53	-0.51	-0.51	-0.51	-1.05	6
C2NH5	Ethyleneimine (Azirane)	1.90	0.33	0.24	0.26	0.26	0.26	0.01	6
C2NH7	Dimethylamine	1.03	0.84	0.76	0.81	0.81	0.81	0.36	6
C2NH7	Ethylamine	1.22	0.82	0.74	0.83	0.83	0.83	0.34	6
C3NH	CH.C.CN	3.72	0.01	-0.20	-0.20	-0.20	-0.20	-0.32	6
C3NH3	Acrylonitrile	3.87	-0.07	-0.24	-0.24	-0.24	-0.24	-0.57	6
C3NH9	Trimethylamine	0.61	1.14	1.03	1.08	1.08	1.07	0.71	6
BC3NH12	Trimethyamine-Borane adduct	4.84	0.48	1.01	1.02	1.02	1.02	-	10
C4NH5	Pyrrole	1.74	0.52	0.43	0.43	0.43	0.43	0.26	11
C5NH5	Pyridine	2.22	0.16	0.13	0.13	0.13	0.13	-0.07	12
C6NH7	Aniline	1.53	0.28	0.23	0.23	0.23	0.23	0.10	6
CN2H2	Diazomethane	1.50	0.11	0.11	0.13	0.13	0.13	-0.01	6
CN2H2	N=N-CH2-	1.59	0.44	0.39	0.39	0.39	0.39	0.22	6
CN2H6	Methylhydrazine	1.66	-0.88	-0.91	-0.89	-0.89	-0.89	-1.10	13
CN3H3	Methyl Azide	2.17	1.02	1.03	1.03	1.03	1.03	0.19	6
H2O	Water	1.85	0.28	0.19	0.22	0.22	0.22	0.02	6
LiHO	Lithium hydroxide	4.53	0.12	0.30	0.30	0.30	0.30	-	4
CO	Carbon monoxide	0.11	0.64	0.06	0.06	0.06	0.06	-0.03	6
CH2O	Formaldehyde	2.33	0.34	0.50	0.49	0.49	0.49	-0.12	6
CH4O	Methanol	1.70	0.24	0.34	0.34	0.34	0.34	-0.09	6
BCH3O	BH3CO	1.80	0.01	0.56	0.54	0.54	0.54	-	14
C2H2O	Ketene	1.42	-0.61	-0.57	-0.54	-0.54	-0.54	-0.35	6
C2H4O	Acetaldehyde	2.69	0.39	0.49	0.52	0.52	0.52	-0.09	6
C2H4O	Ethylene oxide	1.89	-0.02	0.40	0.40	0.40	0.40	-0.06	6
C2H6O	Dimethyl ether	1.30	0.32	0.51	0.53	0.53	0.53	0.12	6
C2H6O	Ethanol	1.69	0.12	0.23	0.22	0.22	0.22	-0.17	6
C3H2O	Propynal	2.47	0.48	0.67	0.67	0.67	0.67	0.25	6
C3H4O	Acrolein	3.12	-0.42	-0.24	-0.25	-0.25	-0.25	-0.72	6
C3H6O	Acetone	2.88	0.48	0.58	0.64	0.64	0.64	0.01	6
C4H4O	Furan	0.66	-0.53	-0.28	-0.28	-0.28	-0.28	-0.22	6
C4H10O	Diethyl ether	1.15	0.14	0.34	0.31	0.31	0.31	0.03	6
C6H6O	Phenol	1.45	-0.14	-0.09	-0.09	-0.09	-0.09	-0.23	6
C7H8O	Anisole	1.38	0.07	0.24	0.24	0.24	0.24	-0.15	6
C3NH7O	Dimethylformamide	3.82	0.58	0.68	0.69	0.69	0.69	-0.28	6
N2O	Nitrous oxide	0.17	0.35	0.28	0.28	0.28	0.28	0.11	6
CH2O2	Formic acid	1.41	-0.02	0.03	0.03	0.03	0.03	-0.02	6
C2H4O2	Acetic acid	1.74	0.25	0.30	0.33	0.33	0.34	0.05	6
C2H4O2	Methyl formate	1.77	-0.11	-0.03	-0.07	-0.07	-0.06	-0.32	6
C3H6O2	Methyl acetate	1.72	0.25	0.24	0.25	0.25	0.25	0.03	6
C3H6O2	Propionic acid	1.75	0.09	0.20	0.22	0.22	0.22	-0.03	6
NHO2	Nitrous acid, cis	1.42	0.24	0.27	0.27	0.27	0.27	0.16	15
NHO2	Nitrous acid, trans	1.86	-0.32	-0.05	-0.05	-0.05	-0.05	0.15	15
O3	Ozone	0.53	1.87	1.08	1.08	1.08	1.08	0.59	6
NHO3	Nitric acid	2.17	-0.27	-0.29	-0.29	-0.29	-0.29	0.20	6
HF	Hydrogen fluoride	1.83	-0.38	-0.39	-0.39	-0.39	-0.39	-0.03	16
LiF	Lithium fluoride	6.28	-0.11	-1.00	-1.00	-1.00	-1.00	-	17
BF	BF	0.50	2.00	-0.12	-0.12	-0.12	-0.12	-	1
BH2F	BH2F	0.80	0.69	0.54	0.53	0.53	0.53	-	18
CH3F	Fluoromethane	1.86	-0.06	-0.22	-0.21	-0.21	-0.21	-0.17	19
C2HF	Fluoroacetylene	0.70	-0.03	-0.18	-0.18	-0.18	-0.18	0.41	20
C2H3F	Fluoroethylene	1.43	0.06	-0.04	-0.04	-0.04	-0.04	0.05	21
C2H5F	Fluoroethane	1.96	-0.04	-0.15	-0.14	-0.14	-0.14	-0.20	21
C6H5F	Fluorobenzene	1.66	0.03	-0.03	-0.03	-0.03	-0.03	0.03	21
CNF	Cyanogen fluoride	2.17	-0.28	-0.25	-0.25	-0.25	-0.25	-0.83	20
HOF	Hypofluorous acid	2.23	-0.75	-0.61	-0.61	-0.61	-0.61	-0.58	22
CHOF	HCOF	2.02	0.57	0.58	0.58	0.58	0.58	0.52	21
NOF	Nitrosyl fluoride	1.81	-0.64	-0.67	-0.67	-0.67	-0.67	-1.32	21
NO2F	Fluorine nitrite	0.47	-0.24	0.02	0.02	0.02	0.02	-0.10	1
BHF2	BHF2	0.90	0.73	0.92	0.92	0.92	0.92	-	18
CH2F2	Difluoromethane	1.96	0.23	0.05	0.05	0.05	0.05	0.18	21
BCH3F2	Methyldifluoroborane	1.60	0.37	0.61	0.64	0.64	0.64	-	1
C2H4F2	1,1-Difluoroethane	2.30	0.23	0.11	0.13	0.13	0.13	0.06	21
N2F2	cis-Difluorodiazene	0.16	0.77	0.90	0.90	0.90	0.90	0.25	1
OF2	Difluorine oxide	0.30	-0.16	0.31	0.31	0.31	0.31	-0.11	21
COF2	Carbonyl fluoride	0.95	-0.20	-0.08	-0.08	-0.08	-0.08	0.04	1
BCH3OF2	Methoxydifluoroborane	2.62	-0.03	0.28	0.27	0.27	0.28	-	1
CHF3	Trifluoromethane	1.65	0.52	0.31	0.31	0.31	0.31	0.64	19
C2HF3	Trifluoroethylene	1.30	0.05	-0.10	-0.09	-0.09	-0.09	0.31	23
C2H3F3	1,1,1-Trifluoroethane	2.32	0.55	0.45	0.47	0.47	0.48	0.42	21
NF3	Nitrogen trifluoride	0.24	0.21	0.44	0.44	0.44	0.44	-0.09	21
C2NF3	Trifluoroacetonitrile	1.26	-0.69	-0.66	-0.67	-0.67	-0.67	-1.11	24
C2HO2F3	Trifluoroacetic acid	2.28	-0.13	-0.33	-0.33	-0.33	-0.33	-0.08	21
NaH	Sodium hydride	7.00	-3.26	-1.57	-1.57	-1.57	-1.57	-	6
NaLi	Sodium lithium	0.50	-0.50	-0.50	-0.50	-0.50	-0.50	-	21
NaF	Sodium fluoride	8.12	-0.35	0.37	0.37	0.37	0.37	-	17
AlF	Aluminum fluoride	1.53	0.17	0.41	0.41	0.41	0.41	-	25
SiC2H6	Vinylsilane	0.66	-0.13	0.00	0.03	0.03	0.03	-	6
SiC2H8	Dimethylsilane	0.75	-0.04	-0.13	-0.04	-0.04	-0.04	-	6
SiC2H8	Ethylsilane	0.81	-0.11	-0.23	-0.17	-0.17	-0.16	-	1
SiC3H10	Trimethylsilane	0.53	0.10	-0.07	-0.03	-0.03	-0.03	-	6
SiH2F2	Difluorosilane	1.54	0.71	-0.13	-0.15	-0.15	-0.15	-	6
SiHF3	Trifluorosilane	1.27	0.61	-0.36	-0.37	-0.37	-0.37	-	6
Si2C6NH19	Hexamethyldisilazane	0.37	0.18	0.14	0.07	0.07	0.08	-	6
PH3	Phosphine	0.58	1.79	1.49	1.49	1.49	1.49	0.88	6
CPH	Methinophosphide	0.39	0.87	0.10	0.10	0.10	0.10	0.83	26
CPH5	Methylphosphine	1.10	1.71	0.74	0.75	0.75	0.75	0.26	21
C2PH7	Dimethylphosphine	1.23	1.83	0.45	0.49	0.49	0.49	0.03	21
C3PH9	Trimethylphosphine	1.19	1.76	0.21	0.28	0.28	0.28	-0.14	21
PN	Phosphorus nitride	1.88	0.52	0.79	0.79	0.79	0.79	-0.76	26
CPH2F	CH2=P-F	1.35	1.38	0.06	0.06	0.06	0.06	0.27	27
PF3	Phosphorus trifluoride	1.03	0.80	0.74	0.74	0.74	0.74	1.72	6
POF3	Phosphorus oxyfluoride	1.76	-1.59	-0.13	-0.13	-0.13	-0.13	0.08	6
P2H4	P2H4	0.92	-0.91	-0.87	-0.89	-0.89	-0.89	-0.82	28
H2S	Hydrogen sulfide (H2S)	0.97	0.82	0.48	0.46	0.46	0.46	0.45	1
CS	Carbon sulfide	0.68	-0.49	0.44	0.44	0.44	0.44	0.05	1
CH2S	Thioformaldehyde	1.65	-0.18	-0.23	-0.24	-0.24	-0.24	0.18	21
CH4S	Thiomethanol	1.52	0.41	0.25	0.26	0.26	0.26	0.12	1
C2H6S	Dimethyl thioether	1.50	0.34	0.30	0.32	0.32	0.32	0.12	21
C2H6S	Thioethanol	1.52	0.44	0.29	0.29	0.29	0.29	0.21	1
C4H4S	Thiophene	0.53	-0.17	-0.04	-0.04	-0.04	-0.03	-0.38	1
C2NH3S	Methyl isothiocyanate	4.03	0.70	0.50	0.45	0.45	0.45	0.60	21
CSO	Carbon oxysulfide	0.71	-0.64	-0.21	-0.21	-0.21	-0.21	-0.35	21
C2H6SO	Dimethyl sulfoxide	3.96	0.65	0.72	0.75	0.75	0.75	0.21	1
SO2	Sulfur dioxide	1.58	0.94	0.31	0.31	0.31	0.31	2.93	1
SF2	Sulfur difluoride	1.05	0.75	0.49	0.49	0.49	0.49	0.93	26
SiCH6S	CH3-S-SiH3	1.38	2.79	1.92	1.95	1.95	1.95	-	29
C2H6S2	2,3-Dithiabutane	1.98	0.33	0.22	0.25	0.25	0.25	0.30	1
HCl	Hydrogen chloride	1.12	0.63	0.40	0.40	0.40	0.40	0.38	30
LiCl	Lithium chloride	7.09	1.35	0.96	0.96	0.96	0.96	-	17
BH2Cl	BH2Cl	0.70	0.78	0.52	0.49	0.49	0.49	-	18
CH3Cl	Methyl chloride	1.89	0.20	0.05	0.03	0.03	0.03	0.45	26
C2HCl	Chloroacetylene	0.44	0.16	-0.23	-0.23	-0.23	-0.23	-0.17	31
BC2H6Cl	Dimethylchloroborane	0.86	1.01	1.19	1.22	1.22	1.22	-	1
CNCl	Cyanogen chloride	2.80	-0.43	-0.24	-0.24	-0.24	-0.24	-0.38	26
ClO	Chlorine oxide	1.24	1.17	1.72	1.72	-0.93	1.72	1.25	1
NClO	Nitrosyl chloride	1.86	0.05	-0.54	-0.54	-0.39	-0.54	-0.45	26
ClF	Chlorine fluoride	0.88	-0.70	-0.78	-0.78	-0.78	-0.78	0.32	32
NaCl	Sodium chloride	8.97	0.49	-2.33	-2.33	-2.33	-2.33	-	17
BHCl2	BHCl2	0.50	0.64	0.63	0.62	0.62	0.62	-	18
BCH3Cl2	Methyldichloroborane	1.45	0.32	0.40	0.42	0.42	0.42	-	1
BCH3Cl2O	Methoxydichloroborane	2.35	0.28	0.37	0.33	0.35	0.33	-	1
SiH2Cl2	Dichlorosilane	1.18	0.85	0.00	-0.02	-0.02	-0.03	-	6
SCl2	Sulfur dichloride	0.36	0.86	0.37	0.37	0.37	0.37	1.48	1
SiHCl3	Trichlorosilane	0.86	0.44	-0.24	-0.25	-0.25	-0.25	-	6
KF	Potassium fluoride	8.56	0.18	-0.82	-0.82	-0.82	-0.82	-	17
KCl	Potassium chloride	10.24	0.47	0.28	0.28	0.28	0.28	-	17
CaF	Calcium monofluoride	3.07	1.51	0.86	0.86	0.86	0.86	-	33
CaCl	Calcium monochloride	4.27	2.52	0.89	0.89	0.89	0.89	-	33
ZnC2H6	Dimethyl zinc	0.40	-0.40	-0.40	-0.40	-0.40	-0.40	-	1
ZnC4H10	Diethyl zinc	0.00	0.06	0.06	0.05	0.05	0.05	-	1
ZnC6H14	Di-n-propyl zinc	0.10	-0.01	-0.03	-0.03	-0.03	-0.03	-	1
ZnC8H18	Di-n-butyl zinc	0.00	0.49	0.40	0.35	0.35	0.36	-	1
GaF	Gallium fluoride	2.50	0.40	0.20	0.20	0.20	0.20	-	34
GeCH6	Methylgermane	0.64	-0.29	-0.54	-0.57	-0.57	-0.57	-	1
GeC2H4	Germylacetylene	0.14	0.75	0.77	0.77	0.77	0.77	-	1
GeC2H8	Dimethylgermane	0.62	-0.27	-0.43	-0.49	-0.49	-0.49	-	1
GeC3H10	Trimethylgermane	0.67	-0.40	-0.49	-0.55	-0.55	-0.55	-	1
GeCNH3	Cyanogermane	3.99	0.25	-0.07	-0.07	-0.07	-0.07	-	1
GeN3H3	Germylazide	2.58	2.37	1.87	1.86	1.86	1.86	-	35
GeO	Germanium oxide	3.28	0.83	-0.18	-0.18	-0.18	-0.18	-	1
GeC4H12O	Methoxytrimethylgermane	1.73	0.28	0.26	0.29	0.29	0.29	-	1
GeC4H12O2	Dimethoxydimethylgermane	1.73	-0.77	-1.05	-1.02	-1.02	-1.04	-	1
GeC4H12O3	Trimethoxymethylgermane	1.91	-0.52	-0.27	0.11	0.11	0.12	-	1
GeH3F	Fluorogermane	2.30	1.41	1.06	1.06	1.06	1.06	-	36
GeF2	Germanium difluoride	2.61	0.26	0.62	0.62	0.62	0.62	-	1
GeCH3F3	Methyltrifluorogermane	3.80	-0.74	0.48	0.55	0.55	0.55	-	1
GeS	Germanium sulfide	2.00	2.11	0.63	0.63	0.63	0.63	-	34
GeH3Cl	Chlorogermane	2.10	1.16	0.83	0.82	0.82	0.82	-	34
GeC3H9Cl	Trimethylchlorogermane	2.78	0.45	0.81	0.87	0.87	0.88	-	1
GeC2H6Cl2	Dimethylgermanium dichloride	3.14	0.73	0.76	0.84	0.84	0.83	-	1
GeCH3Cl3	Trichloromethylgermane	2.70	0.93	0.60	0.63	0.63	0.62	-	1
AsH3	Arsine	0.20	0.94	0.54	0.54	0.54	0.54	-	6
C3AsH9	Trimethylarsine	1.10	0.04	-0.43	-0.33	-0.33	-0.33	-	1
C2AsH6Cl	Dimethylarsenic chloride	3.06	0.32	0.41	0.41	0.41	0.42	-	1
CAsH3Cl2	Methylarsenic dichloride	2.80	0.58	0.56	0.57	0.57	0.57	-	1
AsCl3	Arsenic trichloride	2.10	-0.14	0.00	-0.01	-0.01	-0.03	-	1
HSe	Selenyl radical	0.48	0.60	0.53	0.53	0.53	0.53	-	1
H2Se	Hydrogen selenide	0.24	1.26	1.08	1.08	1.08	1.08	-	1
C2H6Se	Dimethylselenium	1.41	-0.54	-0.13	-0.09	-0.09	-0.09	-	1
C4H4Se	Selenophene	0.37	-0.24	0.00	0.01	0.01	0.01	-	1
C4H8Se	Tetrahydroselenophene	1.93	-0.50	-0.06	-0.05	-0.05	-0.06	-	1
SeO2	Selenium dioxide	2.70	2.80	1.78	1.78	1.78	1.78	-	34
SeF	Selenium fluoride	1.52	1.15	-0.16	-0.16	-0.16	-0.16	-	1
CSeS	Thiocarbonyl selenide	0.03	0.52	1.27	1.27	1.27	1.27	-	1
GeSe	Germanium selenide	1.65	-0.55	-0.26	-0.26	-0.26	-0.26	-	1
HBr	Hydrogen bromide	0.83	0.81	0.33	0.33	0.33	0.33	0.11	6
LiBr	Lithium bromide	7.23	1.55	0.73	0.73	0.73	0.73	-	17
CH3Br	Bromomethane	1.82	-0.03	-0.23	-0.24	-0.24	-0.24	0.06	6
C2HBr	Bromoacetylene	0.00	0.47	0.12	0.12	0.12	0.12	0.24	31
C2H3Br	Bromoethylene	1.42	0.27	0.10	0.09	0.09	0.09	0.25	32
C2H5Br	Bromoethane	2.03	0.18	0.07	0.05	0.05	0.05	0.26	6
C3H7Br	1-Bromopropane	2.18	0.11	-0.05	-0.04	-0.04	-0.04	0.14	6
C6H5Br	Bromobenzene	1.70	0.24	0.08	0.08	0.08	0.08	-0.09	6
BrO	Bromine oxide	1.61	-0.34	0.33	0.33	-0.41	0.33	0.21	37
C2H3BrO	Acetyl bromide	2.43	1.04	0.90	0.94	0.95	0.94	0.74	32
BrF	Bromine fluoride	1.42	-0.28	-0.62	-0.62	-0.62	-0.62	0.67	32
CBrF3	Bromotrifluoromethane	0.65	0.17	0.35	0.35	0.35	0.35	0.08	38
NaBr	Sodium bromide	9.09	-0.05	-1.42	-1.42	-1.42	-1.42	-	17
BrCl	Bromine chloride	0.52	0.28	0.08	0.08	0.08	0.08	0.79	39
KBr	Potassium bromide	10.60	-0.29	0.28	0.28	0.28	0.28	-	17
CaBr	Calcium monobromide	4.36	2.13	0.15	0.15	0.15	0.15	-	33
GeH3Br	Bromogermane	1.70	1.68	0.82	0.81	0.81	0.81	-	34
GeC3H9Br	Trimethylbromogermane	2.84	0.61	0.46	0.51	0.51	0.52	-	1
CH2Br2	Dibromomethane	1.43	0.23	-0.02	-0.02	-0.02	-0.02	0.19	32
CBr2F2	Difluorodibromomethane	0.66	0.01	-0.03	-0.03	-0.03	-0.03	-0.43	32
SiH2Br2	Dibromosilane	1.43	0.01	-0.26	-0.28	-0.28	-0.29	-	32
CHBr3	Bromoform	0.99	0.22	0.00	0.00	0.00	0.01	0.04	32
GeC2H3Br3	Tribromovinylgermane	2.47	1.23	0.29	0.28	0.28	0.28	-	1
AsBr3	Arsenic tribromide	1.66	-0.55	-0.34	-0.34	-0.34	-0.36	-	1
RbF	Rubidium fluoride	8.51	0.25	0.67	0.67	0.67	0.67	-	17
RbCl	Rubidium chloride	10.48	1.51	1.31	1.31	1.31	1.31	-	17
RbBr	Rubidium bromide	10.86	2.54	0.94	0.94	0.94	0.94	-	17
SrO	Strontium oxide	8.90	2.38	0.85	0.85	0.85	0.85	-	1
SrH8O4F2	cis-Sr(II)(H2O)4.F2	1.33	2.80	0.68	1.45	1.49	2.13	-	18
SrH8Cl2O4	cis-Sr(II)(H2O)4.Cl2	5.00	0.87	-1.81	-1.96	-2.12	-1.91	-	18
SrH8Br2O4	cis-Sr(II)(H2O)4.Br2	5.40	-2.00	-3.07	-3.91	-3.97	-3.79	-	18
CdCH3F	Methyl cadmium fluoride	3.20	1.53	0.33	0.42	0.42	0.42	-	18
CdCH3Cl	Methyl cadmium chloride	3.40	0.33	-0.53	-0.44	-0.44	-0.44	-	18
InF	Indium fluoride	3.40	3.60	-0.10	-0.10	-0.10	-0.10	-	34
InCH3SF2	InF2(CH3S)	4.00	-0.86	-0.93	-0.89	-0.89	-0.90	-	18
InCl	Indium chloride	3.80	4.38	0.54	0.54	0.54	0.54	-	34
SnC2H8	Dimethylstannane	0.78	-0.07	0.18	0.12	0.12	0.12	-	40
SnC3H10	Trimethyltin hydride	0.67	-0.07	-0.11	-0.06	-0.07	-0.06	-	40
SnC9H14	Phenyltrimethylstannane	0.51	0.49	-0.01	0.07	0.07	0.06	-	41
SnO	Tin oxide	4.30	-1.33	-1.32	-1.32	-1.32	-1.32	-	34
SnC2H6F2	Dimethyltin difluoride	4.50	-0.47	0.03	0.08	0.08	0.07	-	18
SnS	Tin sulfide	3.20	1.76	0.48	0.48	0.48	0.48	-	34
SnC3H9Cl	Trimethyltin chloride	3.50	0.57	0.53	0.60	0.60	0.59	-	42
SnC2H6Cl2	Dimethyltin dichloride	4.41	0.01	0.00	0.09	0.09	0.07	-	40
SnC3H9Br	Trimethyltin bromide	3.45	-0.11	-0.04	0.07	0.07	0.06	-	42
SnC2H6Br2	Dimethyltin dibromide	3.60	0.07	-0.09	-0.01	-0.01	-0.03	-	18
SbH3	Stibine	0.10	0.47	0.92	0.91	0.91	0.91	-	6
C3SbH9	Trimethyl stibine	1.00	-0.63	-0.56	-0.39	-0.39	-0.39	-	18
C2SbH6F	Dimethyl antimony fluoride	2.90	1.15	0.90	0.96	0.96	0.97	-	18
C2SbH6Cl	Dimethyl antimony chloride	3.20	0.62	0.33	0.41	0.41	0.41	-	18
C4SbH10Cl	Diethyl antimony chloride	3.40	0.30	0.01	0.04	0.04	0.05	-	18
SnTe	Tin telluride	2.20	3.40	-0.17	-0.17	-0.17	-0.17	-	34
HI	Hydrogen iodide	0.44	1.80	0.64	0.64	0.64	0.64	0.96	6
LiI	Lithium iodide	7.43	1.27	1.88	1.88	1.88	1.88	-	17
CH3I	Methyl iodide	1.65	0.38	-0.42	-0.43	-0.43	-0.43	0.17	6
C2H5I	Iodoethane	1.91	0.54	-0.03	-0.04	-0.04	-0.04	0.24	6
C3H7I	1-Iodopropane	2.04	0.53	-0.16	-0.16	-0.16	-0.16	0.15	6
C6H5I	Iodobenzene	1.70	0.56	-0.07	-0.08	-0.08	-0.08	-0.02	6
CIF3	Trifluoroiodomethane	1.00	0.43	0.49	0.49	0.49	0.49	0.81	43
NaI	Sodium iodide	9.21	0.88	1.18	1.18	1.18	1.18	-	17
KI	Potassium iodide	10.82	0.50	0.39	0.39	0.39	0.39	-	17
CaI	Calcium monoiodide	4.60	0.98	-0.06	-0.06	-0.06	-0.06	-	33
GeH3I	Iodogermane	1.81	2.36	0.34	0.33	0.33	0.33	-	1
IBr	Iodine bromide	0.74	0.02	-0.02	-0.02	-0.02	-0.02	0.86	39
RbI	Rubidium iodide	11.48	-0.84	2.73	2.73	2.73	2.73	-	17
SrI	Strontium iodide	3.50	7.76	0.89	0.89	0.89	0.89	-	44
SnC3H9I	Trimethyltin iodide	3.37	2.30	0.19	0.26	0.26	0.25	-	42
CH2I2	Diiodomethane	1.62	0.08	-0.66	-0.65	-0.65	-0.65	0.00	6
SrH8I2O4	cis-Sr(II)(H2O)4.I2	5.40	3.84	-2.67	-2.16	-2.18	-2.26	-	18
SnC2H6I2	Dimethyltin diiodide	3.35	2.50	0.14	0.24	0.24	0.24	-	18
CsHO	Cesium hydroxide	7.10	0.93	1.26	1.26	1.26	1.26	-	45
CsF	Cesium fluoride	7.85	1.74	2.82	2.82	2.82	2.82	-	17
CsH6O3F	Cs(+)(H2O)3.F	4.90	-0.50	0.29	-0.36	-0.36	-0.41	-	18
CsCl	Cesium chloride	10.36	1.71	1.56	1.56	1.56	1.56	-	17
CsH6ClO3	Cs(+)(H2O)3.Cl	5.80	1.22	0.41	-0.34	-0.62	-0.37	-	18
CsBr	Cesium bromide	10.82	1.87	0.33	0.33	0.33	0.33	-	17
CsH6BrO3	Cs(+)(H2O)3.Br	5.90	1.44	-1.50	0.38	0.37	0.36	-	18
CsI	Cesium iodide	11.69	1.83	-1.86	-1.86	-1.86	-1.86	-	17
CsH6IO3	Cs(+)(H2O)3.I	6.60	2.80	-0.30	-0.41	-0.41	-0.39	-	18
BaO	Barium oxide	8.00	5.16	1.00	1.00	1.00	1.00	-	1
BaI	Barium monoiodide	5.97	6.97	-2.15	-2.15	-2.15	-2.15	-	46
HgC2NH3	Methylmercuric cyanide	4.69	-0.66	-0.68	-0.65	-0.65	-0.65	-	47
HgCH3Cl	Methylmercuric chloride	3.36	-0.18	-0.08	-0.06	-0.06	-0.06	-	1
HgC2H5Cl	Ethylmercuric chloride	2.99	0.43	0.73	0.74	0.74	0.73	-	1
HgCl2	Mercury dichloride	1.23	-1.23	-1.23	-1.23	-1.23	-1.23	-	32
HgCH3Br	Methylmercuric bromide	3.10	-0.13	-0.65	-0.64	-0.64	-0.64	-	1
HgC2H5Br	Ethylmercuric bromide	2.80	0.41	0.04	0.07	0.07	0.06	-	1
HgBr2	Mercury dibromide	0.95	-0.95	-0.95	-0.95	-0.95	-0.95	-	32
HgCH3I	Methylmercuric iodide	1.30	2.54	0.63	0.64	0.64	0.63	-	1
HgC2H5I	Ethylmercuric iodide	3.04	1.09	-0.69	-0.67	-0.67	-0.69	-	1
TlCl	Thallium chloride	4.54	0.87	1.26	1.26	1.26	1.26	-	1
TlBr	Thallium bromide	4.49	0.28	0.79	0.79	0.79	0.79	-	1
TlI	Thallium iodide	4.61	1.95	0.62	0.62	0.62	0.62	-	1
PbO	Lead oxide	4.64	0.46	0.60	0.60	0.60	0.60	-	1
PbS	Lead sulfide	3.59	-0.08	-0.57	-0.57	-0.57	-0.57	-	1
PbC4H12S	Pb(CH3)3(CH3S)	2.50	0.05	0.64	0.66	0.66	0.68	-	18
PbC3H9Cl	Trimethyllead chloride	4.50	0.74	0.32	0.33	0.33	0.33	-	21
PbSe	Lead selenide	3.28	-0.22	1.57	1.57	1.57	1.57	-	1
PbTe	Lead telluride	2.73	2.10	0.74	0.74	0.74	0.74	-	1
BiH3	Bismuth trihydride	0.40	0.49	0.31	0.31	0.31	0.31	-	18
BiC2H6F	Dimethyl bismuth fluoride	4.80	0.60	0.73	0.72	0.72	0.72	-	18
BiF3	Bismuth trifluoride	5.80	-4.98	0.16	0.15	0.15	0.16	-	18
BiC2H6Cl	Dimethyl bismuth chloride	4.70	-0.12	-0.33	-0.33	-0.33	-0.33	-	18
BiC4H10Cl	Diethyl bismuth chloride	5.20	-0.32	-0.85	-0.83	-0.83	-0.82	-	18
BiCl3	Bismuth trichloride	4.60	0.22	-0.19	-0.17	-0.17	-0.17	-	18
BiBr3	Bismuth tribromide	3.60	1.19	-0.40	-0.39	-0.39	-0.40	-	18
BiI3	Bismuth triiodide	2.50	2.87	0.48	0.50	0.50	0.54	-	18

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