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Comparison of polarizabilities for PBEPBE/cc-pCVTZ

Units are Å3
Change units.
species name calculated experimental difference
ClF3 Chlorine trifluoride 3.455 7.483 -4.029
ClF3 Chlorine trifluoride 3.955 7.483 -3.529
SiH3Cl chlorosilane 5.889 9.113 -3.224
CS2 Carbon disulfide 7.097 8.749 -1.652
CH2Cl2 Methylene chloride 5.439 6.659 -1.221
Cl2 Chlorine diatomic 3.459 4.610 -1.151
H2S Hydrogen sulfide 2.847 3.631 -0.783
CF2Cl2 difluorodichloromethane 5.647 6.370 -0.723
HCl Hydrogen chloride 1.822 2.515 -0.693
CH3Cl Methyl chloride 3.739 4.416 -0.677
CH3CH2SH ethanethiol 6.718 7.380 -0.661
CF3Cl Methane, chlorotrifluoro- 3.991 4.650 -0.659
SO2 Sulfur dioxide 3.249 3.882 -0.633
CH3CH2SH ethanethiol 6.796 7.380 -0.583
C2H4 Ethylene 3.658 4.188 -0.530
SO3 Sulfur trioxide 3.785 4.297 -0.512
O2 Oxygen diatomic 1.153 1.562 -0.409
H2O Water 1.094 1.501 -0.407
CH2F2 Methane, difluoro- 2.355 2.761 -0.405
CH3SH Methanethiol 4.781 5.186 -0.405
HCN Hydrogen cyanide 2.201 2.593 -0.392
CHF3 Methane, trifluoro- 2.415 2.801 -0.386
NO Nitric oxide 1.317 1.698 -0.381
H2CO Formaldehyde 2.390 2.770 -0.379
F2 Fluorine diatomic 0.820 1.160 -0.340
CO2 Carbon dioxide 2.217 2.507 -0.290
BF3 Borane, trifluoro- 2.175 2.420 -0.245
N2 Nitrogen diatomic 1.476 1.710 -0.234
CH3F Methyl fluoride 2.317 2.540 -0.222
CO Carbon monoxide 1.731 1.953 -0.222
SiH4 Silane 4.587 4.777 -0.190
Si2H6 disilane 9.233 9.410 -0.177
PF5 Phosphorus pentafluoride 3.494 3.650 -0.156
CaO Calcium monoxide 8.074 2.841 5.233