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Comparison of polarizabilities for TPSSh/aug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.919    
BeH2 beryllium dihydride 3.060 4.340 -1.281
CSe2 Carbon diselenide 10.599 11.269 -0.670
HCCCl Chloroacetylene 5.484 6.070 -0.585
O3 Ozone 2.691 3.079 -0.388
H2Se Hydrogen selenide 4.490 4.770 -0.280
Cl2 Chlorine diatomic 4.372 4.610 -0.238
AsCl3 Arsenous trichloride 11.162 11.370 -0.209
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.309 6.499 -0.191
NO2 Nitrogen dioxide 2.724 2.910 -0.186
CH3CH2CH2CN Butanenitrile 8.224 8.400 -0.176
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.326 6.499 -0.173
N2O Nitrous oxide 2.860 2.998 -0.138
H2S Hydrogen sulfide 3.547 3.631 -0.084
H2O Water 1.422 1.501 -0.079
Ne Neon atom 0.309 0.381 -0.072
HCN Hydrogen cyanide 2.524 2.593 -0.069
O2 Oxygen diatomic 1.495 1.562 -0.066
C5H8O Cyclopentanone 9.196 9.250 -0.054
SiH4 Silane 4.726 4.777 -0.052
NO Nitric oxide 1.663 1.698 -0.036
NH2CH2CH2CH3 1-Propanamine 7.664 7.700 -0.035
H2+ Hydrogen cation 0.436 0.469 -0.033
HF Hydrogen fluoride 0.775 0.800 -0.025
CO Carbon monoxide 1.933 1.953 -0.020
F2 Fluorine diatomic 1.143 1.160 -0.018
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.390 8.401 -0.011
C2N2 Cyanogen 5.013 5.015 -0.002
H2 Hydrogen diatomic 0.794 0.787 0.006
CH3OH Methyl alcohol 3.216 3.210 0.007
CH3F Methyl fluoride 2.556 2.540 0.016
NH3 Ammonia 2.132 2.103 0.029
CHCCH2CH3 1-Butyne 7.446 7.410 0.036
N2H4 Hydrazine 3.504 3.460 0.043
CH3CH2SH ethanethiol 7.423 7.380 0.044
N2 Nitrogen diatomic 1.755 1.710 0.045
CH4 Methane 2.526 2.448 0.078
CH2ClCH2OH 2-Chloroethanol 6.983 6.880 0.103
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.156 8.049 0.106
C2H6 Ethane 4.334 4.226 0.108
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.135 8.000 0.135
CH3NH2 methyl amine 3.918 3.754 0.165
P Phosphorus atom 3.804 3.630 0.174
SeF6 Selenium hexafluoride 5.535 5.320 0.215
C6H12 hex-1-ene 11.881 11.650 0.231
C3H4N2 1H-Imidazole 7.352 7.090 0.263
C3H8 Propane 6.187 5.921 0.266
PH3 Phosphine 4.518 4.237 0.281
C4H8O2 Ethyl acetate 8.938 8.620 0.318
C10H22 Decane 19.582 19.100 0.483
C10H8 naphthalene 18.050 17.400 0.650
C4H2 Diacetylene 7.480 6.811 0.670
C6H4Cl2 1,3-dichlorobenzene 14.856 13.729 1.126
C10H8 Azulene 19.677 15.520 4.157