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Comparison of polarizabilities for TPSSh/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
BeH2 beryllium dihydride 3.059 4.340 -1.281
CSe2 Carbon diselenide 10.712 11.269 -0.557
HCCCl Chloroacetylene 5.547 6.070 -0.523
O3 Ozone 2.760 3.079 -0.320
CH3CH2CH2CN Butanenitrile 8.156 8.400 -0.244
NO2 Nitrogen dioxide 2.763 2.910 -0.148
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.357 6.499 -0.143
H2Se Hydrogen selenide 4.633 4.770 -0.137
C5H8O Cyclopentanone 9.122 9.250 -0.128
N2O Nitrous oxide 2.872 2.998 -0.126
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.374 6.499 -0.125
AsCl3 Arsenous trichloride 11.257 11.370 -0.113
NH2CH2CH2CH3 1-Propanamine 7.608 7.700 -0.091
SiH4 Silane 4.691 4.777 -0.087
Cl2 Chlorine diatomic 4.531 4.610 -0.079
HCN Hydrogen cyanide 2.530 2.593 -0.063
H2O Water 1.467 1.501 -0.034
C2N2 Cyanogen 4.980 5.015 -0.034
CHCCH2CH3 1-Butyne 7.382 7.410 -0.028
H2+ Hydrogen cation 0.442 0.469 -0.027
H2 Hydrogen diatomic 0.778 0.787 -0.010
CO Carbon monoxide 1.948 1.953 -0.005
Ne Neon atom 0.377 0.381 -0.004
O2 Oxygen diatomic 1.559 1.562 -0.003
CH3OH Methyl alcohol 3.220 3.210 0.010
NO Nitric oxide 1.711 1.698 0.012
H2S Hydrogen sulfide 3.654 3.631 0.024
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.081 8.049 0.031
CH3F Methyl fluoride 2.573 2.540 0.033
CH3CH2SH ethanethiol 7.414 7.380 0.035
HF Hydrogen fluoride 0.838 0.800 0.038
N2 Nitrogen diatomic 1.755 1.710 0.045
N2H4 Hydrazine 3.509 3.460 0.049
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.460 8.401 0.059
NH3 Ammonia 2.163 2.103 0.060
F2 Fluorine diatomic 1.224 1.160 0.064
CH4 Methane 2.513 2.448 0.065
C2H6 Ethane 4.307 4.226 0.081
SeF6 Selenium hexafluoride 5.419 5.320 0.099
C6H12 hex-1-ene 11.763 11.650 0.113
CH2ClCH2OH 2-Chloroethanol 7.024 6.880 0.144
CH3NH2 methyl amine 3.912 3.754 0.159
C3H4N2 1H-Imidazole 7.296 7.090 0.207
C3H8 Propane 6.140 5.921 0.219
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.223 8.000 0.223
C4H8O2 Ethyl acetate 8.866 8.620 0.246
P Phosphorus atom 3.889 3.630 0.259
PH3 Phosphine 4.536 4.237 0.299
C10H22 Decane 19.426 19.100 0.327
C10H8 naphthalene 17.818 17.400 0.418
C4H2 Diacetylene 7.423 6.811 0.613
C6H4Cl2 1,3-dichlorobenzene 14.837 13.729 1.108
C10H8 Azulene 19.421 15.520 3.901