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Comparison of polarizabilities for TPSSh/3-21G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.674    
(CH3)3CC(CH3)3 tetramethylbutane 11.978 15.610 -3.632
C10H8 naphthalene 13.769 17.400 -3.631
C10H22 Decane 15.736 19.100 -3.364
CSe2 Carbon diselenide 7.960 11.269 -3.309
C9H20 Nonane 14.137 17.370 -3.233
AsCl3 Arsenous trichloride 8.284 11.370 -3.086
C6H4Cl2 1,3-dichlorobenzene 10.976 13.729 -2.753
HCCCl Chloroacetylene 3.425 6.070 -2.645
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.786 8.401 -2.615
C6H12 hex-1-ene 9.138 11.650 -2.512
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.692 8.000 -2.308
CH3CH2CH2CN Butanenitrile 6.243 8.400 -2.157
CHCCH2CH3 1-Butyne 5.263 7.410 -2.147
C3H4N2 1H-Imidazole 5.002 7.090 -2.088
CH3CH2SH ethanethiol 5.295 7.380 -2.085
BeH2 beryllium dihydride 2.276 4.340 -2.065
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.451 6.499 -2.049
C5H8O Cyclopentanone 7.207 9.250 -2.043
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.458 6.499 -2.041
NH2CH2CH2CH3 1-Propanamine 5.664 7.700 -2.036
Cl2 Chlorine diatomic 2.598 4.610 -2.012
C4H2 Diacetylene 4.801 6.811 -2.010
SeF6 Selenium hexafluoride 3.372 5.320 -1.948
CH2ClCH2OH 2-Chloroethanol 4.950 6.880 -1.930
H2Se Hydrogen selenide 2.843 4.770 -1.927
P Phosphorus atom 1.760 3.630 -1.870
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.181 8.049 -1.868
C4H8O2 Ethyl acetate 6.818 8.620 -1.801
H2S Hydrogen sulfide 2.031 3.631 -1.599
C2N2 Cyanogen 3.439 5.015 -1.576
SiH4 Silane 3.203 4.777 -1.574
Xe Xenon atom 2.464 4.005 -1.541
N2H4 Hydrazine 2.014 3.460 -1.446
O3 Ozone 1.663 3.079 -1.416
PH3 Phosphine 2.955 4.237 -1.282
NO2 Nitrogen dioxide 1.640 2.910 -1.270
N2O Nitrous oxide 1.770 2.998 -1.228
C3H8 Propane 4.749 5.921 -1.173
CH3NH2 methyl amine 2.619 3.754 -1.134
NH3 Ammonia 1.010 2.103 -1.092
HCN Hydrogen cyanide 1.535 2.593 -1.058
CH3OH Methyl alcohol 2.183 3.210 -1.027
C2H6 Ethane 3.248 4.226 -0.978
H2O Water 0.638 1.501 -0.863
CH3F Methyl fluoride 1.718 2.540 -0.822
NO Nitric oxide 0.891 1.698 -0.807
O2 Oxygen diatomic 0.802 1.562 -0.760
CH4 Methane 1.733 2.448 -0.715
CO Carbon monoxide 1.258 1.953 -0.695
N2 Nitrogen diatomic 1.031 1.710 -0.679
F2 Fluorine diatomic 0.484 1.160 -0.676
HF Hydrogen fluoride 0.262 0.800 -0.538
Ne Neon atom 0.018 0.381 -0.363
C10H8 Azulene 15.173 15.520 -0.347