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Comparison of polarizabilities for TPSSh/TZVP

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.105    
AsCl3 Arsenous trichloride 8.726 11.370 -2.645
CSe2 Carbon diselenide 8.880 11.269 -2.389
Cl2 Chlorine diatomic 2.694 4.610 -1.916
HCCCl Chloroacetylene 4.279 6.070 -1.791
P Phosphorus atom 1.885 3.630 -1.745
H2Se Hydrogen selenide 3.077 4.770 -1.693
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.856 8.401 -1.544
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.607 8.000 -1.394
H2S Hydrogen sulfide 2.312 3.631 -1.318
(CH3)3CC(CH3)3 tetramethylbutane 14.301 15.610 -1.309
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.234 6.499 -1.266
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.261 6.499 -1.238
CH3CH2SH ethanethiol 6.292 7.380 -1.088
CH2ClCH2OH 2-Chloroethanol 5.805 6.880 -1.076
CH3CH2CH2CN Butanenitrile 7.486 8.400 -0.914
O3 Ozone 2.199 3.079 -0.880
CHCCH2CH3 1-Butyne 6.544 7.410 -0.866
SiH4 Silane 3.921 4.777 -0.857
C9H20 Nonane 16.558 17.370 -0.812
NH2CH2CH2CH3 1-Propanamine 6.912 7.700 -0.788
N2H4 Hydrazine 2.705 3.460 -0.755
SeF6 Selenium hexafluoride 4.574 5.320 -0.746
C2N2 Cyanogen 4.288 5.015 -0.727
PH3 Phosphine 3.517 4.237 -0.719
C5H8O Cyclopentanone 8.537 9.250 -0.713
C10H22 Decane 18.401 19.100 -0.698
C10H8 naphthalene 16.729 17.400 -0.671
C6H12 hex-1-ene 10.986 11.650 -0.664
NO2 Nitrogen dioxide 2.256 2.910 -0.654
C6H4Cl2 1,3-dichlorobenzene 13.085 13.729 -0.645
N2O Nitrous oxide 2.394 2.998 -0.604
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.457 8.049 -0.593
NH3 Ammonia 1.515 2.103 -0.588
C3H4N2 1H-Imidazole 6.514 7.090 -0.576
HCN Hydrogen cyanide 2.043 2.593 -0.550
C4H2 Diacetylene 6.266 6.811 -0.544
H2O Water 0.963 1.501 -0.538
CH3NH2 methyl amine 3.279 3.754 -0.474
C4H8O2 Ethyl acetate 8.151 8.620 -0.469
CH3F Methyl fluoride 2.125 2.540 -0.415
O2 Oxygen diatomic 1.148 1.562 -0.414
NO Nitric oxide 1.285 1.698 -0.413
F2 Fluorine diatomic 0.809 1.160 -0.351
H2 Hydrogen diatomic 0.437 0.787 -0.351
CH4 Methane 2.121 2.448 -0.327
C2H6 Ethane 3.905 4.226 -0.321
HF Hydrogen fluoride 0.482 0.800 -0.319
CO Carbon monoxide 1.672 1.953 -0.281
N2 Nitrogen diatomic 1.440 1.710 -0.270
Ne Neon atom 0.131 0.381 -0.250
C3H8 Propane 5.705 5.921 -0.216
H2+ Hydrogen cation 0.334 0.469 -0.136
C10H8 Azulene 18.295 15.520 2.775