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
IV	Data comparisons
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XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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III.G.11.

Comparison of polarizabilities for B2PLYP=FULL/cc-pCVTZ

species	name	calculated	experimental	difference
ClF3	Chlorine trifluoride	3.887	7.483	-3.596
SiH3Cl	chlorosilane	5.557	9.113	-3.557
CH2Cl2	Methylene chloride	5.232	6.659	-1.427
Cl2	Chlorine diatomic	3.414	4.610	-1.196
CF2Cl2	difluorodichloromethane	5.380	6.370	-0.990
CH3CH2SH	ethanethiol	6.443	7.380	-0.936
CH3CH2SH	ethanethiol	6.498	7.380	-0.882
H2S	Hydrogen sulfide	2.760	3.631	-0.871
H2S	Hydrogen sulfide	2.760	3.631	-0.870
CF3Cl	Methane, chlorotrifluoro-	3.782	4.650	-0.868
CH3Cl	Methyl chloride	3.622	4.416	-0.794
Si2H6	disilane	8.660	9.410	-0.750
SO2	Sulfur dioxide	3.174	3.882	-0.708
C2H4	Ethylene	3.535	4.188	-0.652
SO3	Sulfur trioxide	3.651	4.297	-0.647
CH3SH	Methanethiol	4.618	5.186	-0.569
CH2F2	Methane, difluoro-	2.210	2.761	-0.551
CHF3	Methane, trifluoro-	2.261	2.801	-0.540
H2CO	Formaldehyde	2.270	2.770	-0.500
SiH4	Silane	4.292	4.777	-0.486
HCN	Hydrogen cyanide	2.134	2.593	-0.459
H2O	Water	1.044	1.501	-0.457
PF5	Phosphorus pentafluoride	3.214	3.650	-0.436
O2	Oxygen diatomic	1.133	1.562	-0.429
NO	Nitric oxide	1.294	1.698	-0.404
CH3F	Methyl fluoride	2.194	2.540	-0.346
F2	Fluorine diatomic	0.816	1.160	-0.344
CO2	Carbon dioxide	2.177	2.507	-0.330
N2	Nitrogen diatomic	1.442	1.710	-0.268
CO	Carbon monoxide	1.693	1.953	-0.260
CaO	Calcium monoxide	9.309	2.841	6.468