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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 B3PW91/cc-pV(T+d)Z

species name calculated experimental difference
NaLi lithium sodium 34.321 39.999 -5.678
ClF3 Chlorine trifluoride 3.232 7.483 -4.251
ClF3 Chlorine trifluoride 3.783 7.483 -3.700
SiH3Cl chlorosilane 5.676 9.113 -3.437
Cl2CS Thiophosgene 8.060 9.573 -1.513
CH2Cl2 Methylene chloride 5.276 6.659 -1.383
C2H6O2S Dimethyl sulfone 7.219 8.401 -1.182
C2H4S Thiirane 5.784 6.910 -1.125
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.793 17.886 -1.093
S Sulfur atom 1.867 2.900 -1.033
C6H5OCH3 Anisole 12.074 13.100 -1.025
CF2Cl2 difluorodichloromethane 5.418 6.370 -0.952
OCS Carbonyl sulfide 4.193 5.090 -0.897
CH3CH2SH ethanethiol 6.483 7.380 -0.896
C6H5F Fluorobenzene 9.311 10.200 -0.889
C6H5OH phenol 10.050 10.909 -0.859
H2S Hydrogen sulfide 2.772 3.631 -0.859
H2S Hydrogen sulfide 2.772 3.631 -0.858
C2H8N2 Ethylenediamine 6.342 7.200 -0.858
Cl Chlorine atom 1.343 2.180 -0.837
Cl Chlorine atom 1.343 2.180 -0.837
C6H10O cyclohexanone 10.241 11.061 -0.819
C3H8O2 Methane, dimethoxy- 6.889 7.700 -0.810
C6H5CHCH2 Styrene 13.617 14.409 -0.792
CH3Cl Methyl chloride 3.643 4.416 -0.773
SO2 Sulfur dioxide 3.116 3.882 -0.766
HCl Hydrogen chloride 1.788 2.515 -0.727
HCl Hydrogen chloride 1.789 2.515 -0.726
SO3 Sulfur trioxide 3.576 4.297 -0.722
F2SO Thionyl Fluoride 3.254 3.927 -0.673
CH3COCH2CH3 2-Butanone 7.542 8.190 -0.648
C5H11N Piperidine 9.672 10.320 -0.648
CH2CHCHO Acrolein 5.746 6.379 -0.633
CH3NO2 Methane, nitro- 4.168 4.800 -0.632
C2F6 hexafluoroethane 4.060 4.668 -0.608
C3H8O2 Methane, dimethoxy- 7.097 7.700 -0.603
C5H11N Piperidine 9.744 10.320 -0.576
C6H5CH3 toluene 11.294 11.861 -0.567
CH3SH Methanethiol 4.638 5.186 -0.549
Si2H6 disilane 8.879 9.410 -0.530
CH2F2 Methane, difluoro- 2.233 2.761 -0.528
CH2CHCH2CH2CH3 1-pentene 9.142 9.650 -0.508
CH3COCH3 Acetone 5.804 6.270 -0.466
C Carbon atom 1.314 1.760 -0.446
PF5 Phosphorus pentafluoride 3.239 3.650 -0.411
O Oxygen atom 0.402 0.802 -0.400
C7H16 heptane 12.978 13.371 -0.392
CH3NH2 methyl amine 3.372 3.754 -0.382
H Hydrogen atom 0.286 0.667 -0.381
SiH4 Silane 4.418 4.777 -0.359
C3H7OH 1-Propanol 6.312 6.670 -0.358
F Fluorine atom 0.242 0.557 -0.315
PH3 Phosphine 3.938 4.237 -0.298
C4H2 Diacetylene 6.516 6.811 -0.295
FCN Cyanogen fluoride 2.302 2.550 -0.248
Ne Neon atom 0.155 0.381 -0.226
C2H5F fluoroethane 3.973 4.164 -0.191
HD Deuterium hydride 0.600 0.791 -0.191
C6H5CN phenyl cyanide 11.800 11.981 -0.180
CH3CHO Acetaldehyde 4.102 4.278 -0.176
He Helium atom 0.097 0.208 -0.112
H2+ Hydrogen cation 0.404 0.469 -0.066
C3H2N2 Malononitrile 5.736 5.790 -0.054
C12H10 biphenyl 19.916 19.640 0.276