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 TPSSh/6-311G**

species	name	calculated	experimental	difference
C4H8O2	Butanoic acid	7.698
NaLi	lithium sodium	35.247	39.999	-4.752
ClF3	Chlorine trifluoride	3.077	7.483	-4.406
SiH3Cl	chlorosilane	4.930	9.113	-4.183
ClF3	Chlorine trifluoride	3.628	7.483	-3.855
CS2	Carbon disulfide	6.200	8.749	-2.548
CH2Br2	dibromomethane	6.198	8.680	-2.482
AsCl3	Arsenous trichloride	8.895	11.370	-2.475
BCl3	Borane, trichloro-	6.400	8.700	-2.300
CCl4	Carbon tetrachloride	7.728	10.002	-2.274
Br2	Bromine diatomic	4.233	6.431	-2.198
CH2Cl2	Methylene chloride	4.528	6.659	-2.132
CHCl3	Chloroform	6.103	8.129	-2.027
P	Phosphorus atom	1.778	3.630	-1.852
S	Sulfur atom	1.117	2.900	-1.783
BrCN	Cyanogen bromide	4.056	5.824	-1.767
CH3Br	methyl bromide	3.873	5.610	-1.737
CF2Cl2	difluorodichloromethane	4.638	6.370	-1.733
HBr	hydrogen bromide	1.967	3.616	-1.649
CF3Br	Bromotrifluoromethane	4.017	5.650	-1.633
C10H8	naphthalene	15.803	17.400	-1.597
C6H5CHO	benzaldehyde	11.217	12.800	-1.583
C2H4S	Thiirane	5.343	6.910	-1.567
H2Se	Hydrogen selenide	3.219	4.770	-1.552
N2O4	Dinitrogen tetroxide	4.953	6.495	-1.542
CH3SCH3	Dimethyl sulfide	6.040	7.550	-1.510
As4	Arsenic tetramer	15.825	17.293	-1.468
OCS	Carbonyl sulfide	3.630	5.090	-1.460
CF3Cl	Methane, chlorotrifluoro-	3.214	4.650	-1.437
C2H5Br	Ethyl bromide	5.847	7.280	-1.434
C2H6O2S	Dimethyl sulfone	7.018	8.401	-1.383
CH2ClCH2OH	2-Chloroethanol	5.516	6.880	-1.364
CH3CH2SH	ethanethiol	6.037	7.380	-1.342
H2S	Hydrogen sulfide	2.319	3.631	-1.312
CH3Cl	Methyl chloride	3.115	4.416	-1.301
CH3Cl	Methyl chloride	3.116	4.416	-1.300
C4H5N	Pyrrole	6.677	7.940	-1.262
C4H4O	Furan	6.000	7.230	-1.230
Si2H6	disilane	8.185	9.410	-1.224
HCl	Hydrogen chloride	1.322	2.515	-1.192
O3	Ozone	1.894	3.079	-1.185
CH3CCH	propyne	4.384	5.550	-1.166
C6H6	Benzene	8.808	9.959	-1.151
CH2CHCHO	Acrolein	5.243	6.379	-1.137
AsH3	Arsine	4.355	5.468	-1.113
CH2CO	Ketene	3.302	4.400	-1.097
C5H10O	3-Pentanone	8.846	9.930	-1.083
CH3SOCH3	Dimethyl sulfoxide	6.889	7.969	-1.080
CF3CHF2	pentafluoroethane	3.545	4.623	-1.078
NH2CH2CH2CH3	1-Propanamine	6.630	7.700	-1.069
SF6	Sulfur Hexafluoride	3.448	4.490	-1.042
C4H10O	Methyl propyl ether	7.821	8.860	-1.039
C2H2	Acetylene	2.471	3.487	-1.016
CH3SH	Methanethiol	4.172	5.186	-1.015
CH3SH	Methanethiol	4.174	5.186	-1.013
SO2	Sulfur dioxide	2.895	3.882	-0.987
CH2CHCHO	Acrolein	5.399	6.379	-0.980
C2N2	Cyanogen	4.069	5.015	-0.945
NO2	Nitrogen dioxide	1.973	2.910	-0.937
N2H4	Hydrazine	2.527	3.460	-0.933
SiH4	Silane	3.862	4.777	-0.916
CH3NO2	Methane, nitro-	3.884	4.800	-0.916
NF3	Nitrogen trifluoride	1.911	2.810	-0.899
C2H4	Ethylene	3.303	4.188	-0.885
HCOOC2H5	Ethyl formate	6.008	6.880	-0.872
SO3	Sulfur trioxide	3.425	4.297	-0.872
CH2CHCH2CH3	1-Butene	6.959	7.830	-0.871
C4H8O2	Ethyl acetate	7.750	8.620	-0.870
CH3CH2CHO	Propanal	5.481	6.350	-0.869
CH3OCH3	Dimethyl ether	4.291	5.160	-0.869
N2O	Nitrous oxide	2.150	2.998	-0.848
N2O	Nitrous oxide	2.150	2.998	-0.848
C2H5CN	ethyl cyanide	5.396	6.240	-0.844
GeF4	Germanium tetrafluoride	3.211	4.050	-0.839
CH2CHCH3	Propene	5.153	5.990	-0.836
CHF3	Methane, trifluoro-	1.969	2.801	-0.832
C3H6O3	1,3,5-Trioxane	6.189	7.020	-0.830
CH3CH2OH	Ethanol	4.282	5.112	-0.830
C4H10O	Ethoxy ethane	7.904	8.730	-0.826
C3H6	Cyclopropane	4.824	5.640	-0.816
C2H4O	Ethylene oxide	3.617	4.431	-0.814
CH2F2	Methane, difluoro-	1.967	2.761	-0.794
PF5	Phosphorus pentafluoride	2.860	3.650	-0.790
CH3CH2CH2CH3	Butane	7.232	8.020	-0.788
C3F6	hexafluoropropene	5.062	5.838	-0.777
CH3COCH3	Acetone	5.514	6.270	-0.756
HCOOH	Formic acid	2.580	3.319	-0.739
HCOOH	Formic acid	2.580	3.319	-0.739
PH3	Phosphine	3.502	4.237	-0.735
PH3	Phosphine	3.502	4.237	-0.735
CH2CCH2	allene	4.978	5.690	-0.712
H2CO	Formaldehyde	2.060	2.770	-0.709
C3H7OH	1-Propanol	5.975	6.670	-0.694
HCOOH	Formic acid	2.627	3.319	-0.692
HCN	Hydrogen cyanide	1.904	2.593	-0.689
HCN	Hydrogen cyanide	1.904	2.593	-0.689
CH3OH	Methyl alcohol	2.525	3.210	-0.684
NH3	Ammonia	1.437	2.103	-0.665
CH3NH2	methyl amine	3.119	3.754	-0.635
CO2	Carbon dioxide	1.891	2.507	-0.616
CH3CN	Acetonitrile	3.665	4.280	-0.615
H2O	Water	0.891	1.501	-0.610
O2	Oxygen diatomic	0.982	1.562	-0.580
NO	Nitric oxide	1.120	1.698	-0.578
CH3F	Methyl fluoride	1.986	2.540	-0.554
CH3F	Methyl fluoride	1.986	2.540	-0.554
B2H6	Diborane	4.608	5.115	-0.508
B2H6	Diborane	4.609	5.115	-0.506
F2	Fluorine diatomic	0.663	1.160	-0.498
C2H6	Ethane	3.765	4.226	-0.462
C2H6	Ethane	3.765	4.226	-0.461
CO	Carbon monoxide	1.519	1.953	-0.434
CH3CHO	Acetaldehyde	3.851	4.278	-0.428
C3H8	Propane	5.499	5.921	-0.422
C3H8	Propane	5.500	5.921	-0.421
N2	Nitrogen diatomic	1.291	1.710	-0.419
N2	Nitrogen diatomic	1.291	1.710	-0.419
CH4	Methane	2.037	2.448	-0.411
CH4	Methane	2.038	2.448	-0.410
HF	Hydrogen fluoride	0.416	0.800	-0.385
GeH4	Germane	4.531	4.770	-0.239
GeH4	Germane	4.531	4.770	-0.239
N2	Nitrogen diatomic	1.561	1.710	-0.149
H2+	Hydrogen cation	0.339	0.469	-0.131
CaO	Calcium monoxide	6.812	2.841	3.972
K	Potassium atom	58.406	43.400	15.006