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Comparison of polarizabilities for TPSSh/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.500    
CSe2 Carbon diselenide 7.975 11.269 -3.294
AsCl3 Arsenous trichloride 8.436 11.370 -2.934
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.167 8.401 -2.234
HCCCl Chloroacetylene 3.915 6.070 -2.154
(CH3)3CC(CH3)3 tetramethylbutane 13.544 15.610 -2.065
Cl2 Chlorine diatomic 2.662 4.610 -1.948
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.074 8.000 -1.927
H2Se Hydrogen selenide 2.902 4.770 -1.868
C10H8 naphthalene 15.584 17.400 -1.816
BeH2 beryllium dihydride 2.571 4.340 -1.769
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.808 6.499 -1.691
P Phosphorus atom 1.943 3.630 -1.687
C6H4Cl2 1,3-dichlorobenzene 12.062 13.729 -1.667
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.845 6.499 -1.655
C9H20 Nonane 15.772 17.370 -1.598
C10H22 Decane 17.548 19.100 -1.551
CH2ClCH2OH 2-Chloroethanol 5.344 6.880 -1.537
CH3CH2SH ethanethiol 5.856 7.380 -1.523
H2S Hydrogen sulfide 2.231 3.631 -1.400
CH3CH2CH2CN Butanenitrile 7.011 8.400 -1.389
C6H12 hex-1-ene 10.308 11.650 -1.342
CHCCH2CH3 1-Butyne 6.087 7.410 -1.323
SeF6 Selenium hexafluoride 4.023 5.320 -1.297
O3 Ozone 1.794 3.079 -1.285
NH2CH2CH2CH3 1-Propanamine 6.430 7.700 -1.270
C3H4N2 1H-Imidazole 5.824 7.090 -1.266
C5H8O Cyclopentanone 8.014 9.250 -1.236
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.961 8.049 -1.089
N2H4 Hydrazine 2.396 3.460 -1.064
C2N2 Cyanogen 3.954 5.015 -1.061
C4H8O2 Ethyl acetate 7.572 8.620 -1.048
NO2 Nitrogen dioxide 1.879 2.910 -1.031
C4H2 Diacetylene 5.819 6.811 -0.992
N2O Nitrous oxide 2.062 2.998 -0.936
SiH4 Silane 3.973 4.777 -0.804
PH3 Phosphine 3.462 4.237 -0.775
NH3 Ammonia 1.350 2.103 -0.753
CH3OH Methyl alcohol 2.459 3.210 -0.751
HCN Hydrogen cyanide 1.852 2.593 -0.742
CH3NH2 methyl amine 3.021 3.754 -0.733
H2O Water 0.812 1.501 -0.689
O2 Oxygen diatomic 0.924 1.562 -0.637
NO Nitric oxide 1.063 1.698 -0.635
CH3F Methyl fluoride 1.952 2.540 -0.587
C3H8 Propane 5.364 5.921 -0.557
C2H6 Ethane 3.671 4.226 -0.555
F2 Fluorine diatomic 0.626 1.160 -0.535
CO Carbon monoxide 1.449 1.953 -0.504
N2 Nitrogen diatomic 1.231 1.710 -0.479
CH4 Methane 1.986 2.448 -0.462
H2 Hydrogen diatomic 0.349 0.787 -0.438
HF Hydrogen fluoride 0.382 0.800 -0.418
Ne Neon atom 0.073 0.381 -0.308
H2+ Hydrogen cation 0.341 0.469 -0.129
C10H8 Azulene 17.004 15.520 1.484