National Institute of Standards and Technology

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

I	Introduction
II	Experimental data
III	Calculated data
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XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.G.11.

Comparison of polarizabilities for HSEh1PBE/cc-pCVTZ

species	name	calculated	experimental	difference
ClF3	Chlorine trifluoride	3.208	7.483	-4.275
ClF3	Chlorine trifluoride	3.765	7.483	-3.718
SiH3Cl	chlorosilane	5.681	9.113	-3.433
CH2Cl2	Methylene chloride	5.253	6.659	-1.407
Cl2	Chlorine diatomic	3.406	4.610	-1.204
CF2Cl2	difluorodichloromethane	5.390	6.370	-0.980
CH3CH2SH	ethanethiol	6.487	7.380	-0.892
CF3Cl	Methane, chlorotrifluoro-	3.786	4.650	-0.864
H2S	Hydrogen sulfide	2.788	3.631	-0.842
H2S	Hydrogen sulfide	2.789	3.631	-0.841
CH3CH2SH	ethanethiol	6.545	7.380	-0.835
CH3Cl	Methyl chloride	3.635	4.416	-0.781
CH3Cl	Methyl chloride	3.635	4.416	-0.781
SO2	Sulfur dioxide	3.112	3.882	-0.770
SO3	Sulfur trioxide	3.555	4.297	-0.742
HCl	Hydrogen chloride	1.789	2.515	-0.726
C2H4	Ethylene	3.572	4.188	-0.615
CH3SH	Methanethiol	4.647	5.186	-0.540
CHF3	Methane, trifluoro-	2.267	2.801	-0.534
CH2F2	Methane, difluoro-	2.227	2.761	-0.534
Si2H6	disilane	8.902	9.410	-0.508
H2CO	Formaldehyde	2.278	2.770	-0.491
H2O	Water	1.043	1.501	-0.458
HCN	Hydrogen cyanide	2.142	2.593	-0.451
PF5	Phosphorus pentafluoride	3.222	3.650	-0.428
O2	Oxygen diatomic	1.142	1.562	-0.420
NO	Nitric oxide	1.290	1.698	-0.409
BF3	Borane, trifluoro-	2.020	2.420	-0.400
CO2	Carbon dioxide	2.123	2.507	-0.384
F2	Fluorine diatomic	0.808	1.160	-0.352
SiH4	Silane	4.434	4.777	-0.344
CH3F	Methyl fluoride	2.215	2.540	-0.324
CO	Carbon monoxide	1.684	1.953	-0.269
N2	Nitrogen diatomic	1.445	1.710	-0.265
CaO	Calcium monoxide	6.583	2.841	3.742