National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for TPSSh/cc-pCVTZ

species name calculated experimental difference
ClF3 Chlorine trifluoride 3.329 7.483 -4.155
ClF3 Chlorine trifluoride 3.881 7.483 -3.602
SiH3Cl chlorosilane 5.637 9.113 -3.477
CH2Cl2 Methylene chloride 5.322 6.659 -1.337
Cl2 Chlorine diatomic 3.430 4.610 -1.180
CF2Cl2 difluorodichloromethane 5.502 6.370 -0.869
H2S Hydrogen sulfide 2.786 3.631 -0.845
H2S Hydrogen sulfide 2.787 3.631 -0.843
CH3CH2SH ethanethiol 6.541 7.380 -0.839
CH3CH2SH ethanethiol 6.600 7.380 -0.779
CF3Cl Methane, chlorotrifluoro- 3.874 4.650 -0.776
CH3Cl Methyl chloride 3.666 4.416 -0.750
SO2 Sulfur dioxide 3.172 3.882 -0.710
Si2H6 disilane 8.753 9.410 -0.657
SO3 Sulfur trioxide 3.665 4.297 -0.632
C2H4 Ethylene 3.590 4.188 -0.598
CH3SH Methanethiol 4.678 5.186 -0.508
CH2F2 Methane, difluoro- 2.265 2.761 -0.495
CHF3 Methane, trifluoro- 2.320 2.801 -0.481
H2CO Formaldehyde 2.304 2.770 -0.466
HCN Hydrogen cyanide 2.160 2.593 -0.433
SiH4 Silane 4.348 4.777 -0.430
H2O Water 1.073 1.501 -0.428
O2 Oxygen diatomic 1.155 1.562 -0.407
NO Nitric oxide 1.304 1.698 -0.394
CO2 Carbon dioxide 2.162 2.507 -0.346
F2 Fluorine diatomic 0.824 1.160 -0.336
PF5 Phosphorus pentafluoride 3.323 3.650 -0.327
CH3F Methyl fluoride 2.239 2.540 -0.301
CO Carbon monoxide 1.695 1.953 -0.258
N2 Nitrogen diatomic 1.456 1.710 -0.254
CaO Calcium monoxide 7.359 2.841 4.518