National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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XX	H-bond dimers
XXI	Oddities

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III.G.11.

Comparison of polarizabilities for B2PLYP=FULL/cc-pVDZ

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.342
NaLi	lithium sodium	32.692	39.999	-7.308
SiH3Cl	chlorosilane	4.901	9.113	-4.212
ClF3	Chlorine trifluoride	3.460	7.483	-4.023
CSe2	Carbon diselenide	8.056	11.269	-3.213
Al2Cl6	Aluminum, di-μ-chlorotetrachlorodi-	14.755	17.886	-3.131
AsCl3	Arsenous trichloride	8.344	11.370	-3.026
BCl3	Borane, trichloro-	5.887	8.700	-2.813
CH2Br2	dibromomethane	5.880	8.680	-2.800
CCl4	Carbon tetrachloride	7.294	10.002	-2.709
CS2	Carbon disulfide	6.061	8.749	-2.687
N2	Nitrogen diatomic	-0.819	1.710	-2.529
As4	Arsenic tetramer	14.834	17.293	-2.459
CHCl2CHF2	1,1-dichloro-2,2-difluoroethane	6.010	8.401	-2.391
CHCl3	Chloroform	5.781	8.129	-2.348
(CH3)3CC(CH3)3	tetramethylbutane	13.293	15.610	-2.317
CH2Cl2	Methylene chloride	4.346	6.659	-2.314
Br2	Bromine diatomic	4.166	6.431	-2.265
HCCCl	Chloroacetylene	3.840	6.070	-2.230
C10H8	naphthalene	15.347	17.400	-2.053
C6H5CHO	benzaldehyde	10.820	12.800	-1.980
BrCN	Cyanogen bromide	3.847	5.824	-1.976
CF2Cl2	difluorodichloromethane	4.406	6.370	-1.965
Cl2	Chlorine diatomic	2.668	4.610	-1.942
C10H22	Decane	17.190	19.100	-1.910
C9H20	Nonane	15.463	17.370	-1.907
H2Se	Hydrogen selenide	2.869	4.770	-1.902
C6H4Cl2	1,3-dichlorobenzene	11.836	13.729	-1.894
CF3Br	Bromotrifluoromethane	3.785	5.650	-1.866
CH3Br	methyl bromide	3.748	5.610	-1.862
CH2FCH2Cl	Ethane, 1-chloro-2-fluoro-	4.717	6.499	-1.783
C2H4S	Thiirane	5.141	6.910	-1.768
P	Phosphorus atom	1.862	3.630	-1.768
CH3SCH3	Dimethyl sulfide	5.805	7.550	-1.745
C2H5Br	Ethyl bromide	5.556	7.280	-1.725
HBr	hydrogen bromide	1.894	3.616	-1.722
N2O4	Dinitrogen tetroxide	4.790	6.495	-1.705
C24H12	Coronene	40.836	42.499	-1.663
CH3CH2SH	ethanethiol	5.717	7.380	-1.662
CH2ClCH2OH	2-Chloroethanol	5.240	6.880	-1.641
C2H6O2S	Dimethyl sulfone	6.762	8.401	-1.639
CH3CH2SH	ethanethiol	5.764	7.380	-1.616
CF3Cl	Methane, chlorotrifluoro-	3.047	4.650	-1.603
C6H12	hex-1-ene	10.093	11.650	-1.558
CH3CH2CH2CN	Butanenitrile	6.867	8.400	-1.533
C4H5N	Pyrrole	6.409	7.940	-1.531
OCS	Carbonyl sulfide	3.586	5.090	-1.504
C4H4O	Furan	5.766	7.230	-1.463
C5H10O	3-Pentanone	8.473	9.930	-1.457
CHCCH2CH3	1-Butyne	5.955	7.410	-1.455
SeF6	Selenium hexafluoride	3.890	5.320	-1.430
H2S	Hydrogen sulfide	2.211	3.631	-1.420
H2S	Hydrogen sulfide	2.212	3.631	-1.419
AsH3	Arsine	4.065	5.468	-1.404
C6H6	Benzene	8.556	9.959	-1.404
NH2CH2CH2CH3	1-Propanamine	6.300	7.700	-1.400
CH3Cl	Methyl chloride	3.048	4.416	-1.368
CH3Cl	Methyl chloride	3.049	4.416	-1.367
C5H8O	Cyclopentanone	7.884	9.250	-1.366
C3H4N2	1H-Imidazole	5.728	7.090	-1.362
CH2CHCHO	Acrolein	5.023	6.379	-1.356
C4H10O	Methyl propyl ether	7.514	8.860	-1.346
CH3SOCH3	Dimethyl sulfoxide	6.632	7.969	-1.337
O3	Ozone	1.744	3.079	-1.335
CH3CCH	propyne	4.224	5.550	-1.326
CH3CH2COOH	Propanoic Acid	5.635	6.960	-1.325
CF3CHF2	pentafluoroethane	3.331	4.623	-1.293
Si2H6	disilane	8.173	9.410	-1.237
HCl	Hydrogen chloride	1.280	2.515	-1.235
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	6.823	8.049	-1.226
CH2CHCHO	Acrolein	5.159	6.379	-1.220
CH2CO	Ketene	3.193	4.400	-1.206
SF6	Sulfur Hexafluoride	3.288	4.490	-1.202
C4H8O2	Ethyl acetate	7.421	8.620	-1.199
CH3SH	Methanethiol	3.990	5.186	-1.196
CH3SH	Methanethiol	3.990	5.186	-1.196
C4H10O	1-Butanol	7.398	8.570	-1.171
C4H2	Diacetylene	5.643	6.811	-1.167
C2N2	Cyanogen	3.849	5.015	-1.165
CH2CHCH2CH3	1-Butene	6.669	7.830	-1.161
C4H10O	Ethoxy ethane	7.583	8.730	-1.146
N2H4	Hydrazine	2.322	3.460	-1.138
C2H2	Acetylene	2.367	3.487	-1.120
HCOOC2H5	Ethyl formate	5.775	6.880	-1.106
CH3CH2CHO	Propanal	5.256	6.350	-1.094
SO2	Sulfur dioxide	2.788	3.882	-1.094
CH3NO2	Methane, nitro-	3.707	4.800	-1.093
C3F6	hexafluoropropene	4.754	5.838	-1.084
C3H6O3	1,3,5-Trioxane	5.937	7.020	-1.083
C2H5CN	ethyl cyanide	5.168	6.240	-1.072
CH3CH2CH2CH3	Butane	6.951	8.020	-1.069
GeF4	Germanium tetrafluoride	2.995	4.050	-1.055
CH2CHCH3	Propene	4.942	5.990	-1.048
NO2	Nitrogen dioxide	1.876	2.910	-1.034
NO2	Nitrogen dioxide	1.877	2.910	-1.034
NF3	Nitrogen trifluoride	1.781	2.810	-1.029
CH3OCH3	Dimethyl ether	4.137	5.160	-1.023
CH3CH2OH	Ethanol	4.092	5.112	-1.020
C2H4	Ethylene	3.168	4.188	-1.020
CH3COCH3	Acetone	5.258	6.270	-1.012
C3H6	Cyclopropane	4.638	5.640	-1.002
SO3	Sulfur trioxide	3.339	4.297	-0.959
C3H7OH	1-Propanol	5.721	6.670	-0.949
CHF3	Methane, trifluoro-	1.861	2.801	-0.940
C2H4O	Ethylene oxide	3.493	4.431	-0.938
N2O	Nitrous oxide	2.082	2.998	-0.915
N2O	Nitrous oxide	2.083	2.998	-0.915
CH2CCH2	allene	4.793	5.690	-0.897
CH2F2	Methane, difluoro-	1.884	2.761	-0.876
HCOOH	Formic acid	2.449	3.319	-0.871
HCOOH	Formic acid	2.449	3.319	-0.871
SiH4	Silane	3.914	4.777	-0.864
SiH4	Silane	3.914	4.777	-0.864
HCOOH	Formic acid	2.490	3.319	-0.829
PF5	Phosphorus pentafluoride	2.830	3.650	-0.820
PH3	Phosphine	3.422	4.237	-0.815
PH3	Phosphine	3.422	4.237	-0.814
CH3OH	Methyl alcohol	2.410	3.210	-0.799
CH3OH	Methyl alcohol	2.411	3.210	-0.799
CH3NH2	methyl amine	2.960	3.754	-0.793
CH3NH2	methyl amine	2.960	3.754	-0.793
NH3	Ammonia	1.312	2.103	-0.791
NH3	Ammonia	1.313	2.103	-0.789
H2CO	Formaldehyde	1.990	2.770	-0.780
H2CO	Formaldehyde	1.992	2.770	-0.778
CH3CN	Acetonitrile	3.510	4.280	-0.770
HCN	Hydrogen cyanide	1.825	2.593	-0.768
HCN	Hydrogen cyanide	1.826	2.593	-0.767
H2O	Water	0.788	1.501	-0.714
H2O	Water	0.788	1.501	-0.713
CO2	Carbon dioxide	1.849	2.507	-0.658
O2	Oxygen diatomic	0.906	1.562	-0.656
O2	Oxygen diatomic	0.906	1.562	-0.656
NO	Nitric oxide	1.055	1.698	-0.643
C3H8	Propane	5.286	5.921	-0.635
C3H8	Propane	5.286	5.921	-0.635
CH3F	Methyl fluoride	1.922	2.540	-0.618
CH3F	Methyl fluoride	1.923	2.540	-0.616
C2H6	Ethane	3.624	4.226	-0.602
C2H6	Ethane	3.624	4.226	-0.602
CH3CHO	Acetaldehyde	3.681	4.278	-0.597
B2H6	Diborane	4.532	5.115	-0.583
B2H6	Diborane	4.532	5.115	-0.583
F2	Fluorine diatomic	0.624	1.160	-0.536
CO	Carbon monoxide	1.442	1.953	-0.511
N2	Nitrogen diatomic	1.217	1.710	-0.493
N2	Nitrogen diatomic	1.217	1.710	-0.493
CH4	Methane	1.967	2.448	-0.481
CH4	Methane	1.967	2.448	-0.481
GeH4	Germane	4.317	4.770	-0.453
GeH4	Germane	4.319	4.770	-0.452
HF	Hydrogen fluoride	0.371	0.800	-0.429
HF	Hydrogen fluoride	0.371	0.800	-0.429
H2	Hydrogen diatomic	0.444	0.787	-0.344
Ne	Neon atom	0.072	0.381	-0.309
H2+	Hydrogen cation	0.328	0.469	-0.141
C10H8	Azulene	16.913	15.520	1.393
CaO	Calcium monoxide	10.362	2.841	7.521