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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    
C60 Buckminsterfullerene 66.027 79.000 -12.973
ClF3 Chlorine trifluoride 2.605 7.483 -4.879
SiH3Cl chlorosilane 4.280 9.113 -4.834
ClF3 Chlorine trifluoride 3.033 7.483 -4.451
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.684 17.886 -4.202
(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
C6H5CHO benzaldehyde 9.680 12.800 -3.121
AsCl3 Arsenous trichloride 8.284 11.370 -3.086
CH2Br2 dibromomethane 5.831 8.680 -2.849
BCl3 Borane, trichloro- 5.880 8.700 -2.820
CS2 Carbon disulfide 5.947 8.749 -2.802
C6H4Cl2 1,3-dichlorobenzene 10.976 13.729 -2.753
As4 Arsenic tetramer 14.574 17.293 -2.719
HCCCl Chloroacetylene 3.425 6.070 -2.645
CCl4 Carbon tetrachloride 7.380 10.002 -2.622
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.786 8.401 -2.615
C6H12 hex-1-ene 9.138 11.650 -2.512
C6H6 Benzene 7.506 9.959 -2.453
C2H6O2S Dimethyl sulfone 5.950 8.401 -2.451
CH2Cl2 Methylene chloride 4.248 6.659 -2.411
C4H5N Pyrrole 5.530 7.940 -2.410
CHCl3 Chloroform 5.784 8.129 -2.345
Si2H6 disilane 7.082 9.410 -2.328
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.692 8.000 -2.308
Br2 Bromine diatomic 4.135 6.431 -2.296
C5H10O 3-Pentanone 7.684 9.930 -2.246
CH3SCH3 Dimethyl sulfide 5.342 7.550 -2.208
C4H4O Furan 5.030 7.230 -2.200
N2O4 Dinitrogen tetroxide 4.309 6.495 -2.186
CH3CH2CH2CN Butanenitrile 6.243 8.400 -2.157
CHCCH2CH3 1-Butyne 5.263 7.410 -2.147
CH3CH2SH ethanethiol 5.266 7.380 -2.114
BrCN Cyanogen bromide 3.711 5.824 -2.113
C3H4N2 1H-Imidazole 5.002 7.090 -2.088
CH3CH2SH ethanethiol 5.295 7.380 -2.085
C2H4S Thiirane 4.825 6.910 -2.085
BeH2 beryllium dihydride 2.276 4.340 -2.065
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.451 6.499 -2.049
CF3Br Bromotrifluoromethane 3.605 5.650 -2.046
C5H8O Cyclopentanone 7.207 9.250 -2.043
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.458 6.499 -2.041
C2H5Br Ethyl bromide 5.239 7.280 -2.041
CH3SOCH3 Dimethyl sulfoxide 5.930 7.969 -2.039
NH2CH2CH2CH3 1-Propanamine 5.664 7.700 -2.036
CF2Cl2 difluorodichloromethane 4.354 6.370 -2.016
Cl2 Chlorine diatomic 2.598 4.610 -2.012
C4H2 Diacetylene 4.801 6.811 -2.010
CH3Br methyl bromide 3.604 5.610 -2.006
C4H10O Methyl propyl ether 6.880 8.860 -1.980
CH2CHCHO Acrolein 4.419 6.379 -1.960
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
N2 Nitrogen diatomic -0.188 1.710 -1.898
SF6 Sulfur Hexafluoride 2.601 4.490 -1.889
CH3CCH propyne 3.662 5.550 -1.888
P Phosphorus atom 1.760 3.630 -1.870
CH2CHCH2CH3 1-Butene 5.961 7.830 -1.869
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.181 8.049 -1.868
CH2CHCHO Acrolein 4.566 6.379 -1.814
C4H8O2 Ethyl acetate 6.817 8.620 -1.803
CF3Cl Methane, chlorotrifluoro- 2.863 4.650 -1.787
CH3CH2CH2CH3 Butane 6.274 8.020 -1.746
OCS Carbonyl sulfide 3.358 5.090 -1.732
AsH3 Arsine 3.764 5.468 -1.704
CH2CO Ketene 2.705 4.400 -1.695
HBr hydrogen bromide 1.922 3.616 -1.694
CF3CHF2 pentafluoroethane 2.940 4.623 -1.684
CH3CH2CHO Propanal 4.700 6.350 -1.650
HCOOC2H5 Ethyl formate 5.256 6.880 -1.624
CH2CHCH3 Propene 4.378 5.990 -1.611
H2S Hydrogen sulfide 2.034 3.631 -1.597
C2H2 Acetylene 1.892 3.487 -1.595
C2N2 Cyanogen 3.439 5.015 -1.576
SiH4 Silane 3.203 4.777 -1.575
C3F6 hexafluoropropene 4.265 5.838 -1.573
C2H5CN ethyl cyanide 4.668 6.240 -1.572
CH3Cl Methyl chloride 2.863 4.416 -1.553
CH3COCH3 Acetone 4.724 6.270 -1.546
Xe Xenon atom 2.464 4.005 -1.541
C3H6O3 1,3,5-Trioxane 5.479 7.020 -1.541
CH2CCH2 allene 4.188 5.690 -1.502
CH3SH Methanethiol 3.690 5.186 -1.496
C3H6 Cyclopropane 4.167 5.640 -1.473
C3H7OH 1-Propanol 5.208 6.670 -1.462
C2H4 Ethylene 2.729 4.188 -1.459
N2H4 Hydrazine 2.014 3.460 -1.446
SO2 Sulfur dioxide 2.454 3.882 -1.429
CH3NO2 Methane, nitro- 3.372 4.800 -1.428
O3 Ozone 1.663 3.079 -1.416
CH3OCH3 Dimethyl ether 3.746 5.160 -1.414
SO3 Sulfur trioxide 2.891 4.297 -1.406
PF5 Phosphorus pentafluoride 2.251 3.650 -1.398
CH3CH2OH Ethanol 3.728 5.112 -1.385
GeF4 Germanium tetrafluoride 2.696 4.050 -1.354
HCl Hydrogen chloride 1.189 2.515 -1.325
PH3 Phosphine 2.959 4.237 -1.277
NO2 Nitrogen dioxide 1.640 2.910 -1.270
N2O Nitrous oxide 1.770 2.998 -1.227
C2H4O Ethylene oxide 3.205 4.431 -1.226
CHF3 Methane, trifluoro- 1.584 2.801 -1.217
HCOOH Formic acid 2.121 3.319 -1.198
C3H8 Propane 4.748 5.921 -1.173
CH3CN Acetonitrile 3.127 4.280 -1.152
HCOOH Formic acid 2.178 3.319 -1.142
CH3NH2 methyl amine 2.619 3.754 -1.135
CH2F2 Methane, difluoro- 1.661 2.761 -1.100
NH3 Ammonia 1.010 2.103 -1.093
B2H6 Diborane 4.043 5.115 -1.073
NF3 Nitrogen trifluoride 1.742 2.810 -1.068
HCN Hydrogen cyanide 1.535 2.593 -1.059
H2CO Formaldehyde 1.721 2.770 -1.049
CH3OH Methyl alcohol 2.182 3.210 -1.027
CH3CHO Acetaldehyde 3.266 4.278 -1.012
C2H6 Ethane 3.248 4.226 -0.979
CO2 Carbon dioxide 1.557 2.507 -0.950
GeH4 Germane 3.889 4.770 -0.881
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 1.732 2.448 -0.716
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
CaO Calcium monoxide 13.675 2.841 10.834
K Potassium atom 54.917 43.400 11.517