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Comparison of polarizabilities for TPSSh/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.259    
C60 Buckminsterfullerene 70.410 79.000 -8.590
SiH3Cl chlorosilane 4.486 9.113 -4.627
ClF3 Chlorine trifluoride 3.100 7.483 -4.383
ClF3 Chlorine trifluoride 3.612 7.483 -3.872
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.238 17.886 -3.648
CSe2 Carbon diselenide 8.338 11.269 -2.932
(CH3)3CC(CH3)3 tetramethylbutane 12.830 15.610 -2.780
AsCl3 Arsenous trichloride 8.623 11.370 -2.747
BCl3 Borane, trichloro- 6.018 8.700 -2.682
CS2 Carbon disulfide 6.215 8.749 -2.534
C10H8 naphthalene 14.885 17.400 -2.515
CCl4 Carbon tetrachloride 7.512 10.002 -2.490
As4 Arsenic tetramer 14.831 17.293 -2.462
C10H22 Decane 16.713 19.100 -2.387
C9H20 Nonane 15.020 17.370 -2.350
HCCCl Chloroacetylene 3.750 6.070 -2.319
CH2Cl2 Methylene chloride 4.409 6.659 -2.251
CH2Br2 dibromomethane 6.447 8.680 -2.233
CHCl3 Chloroform 5.934 8.129 -2.195
C6H5CHO benzaldehyde 10.614 12.800 -2.186
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.220 8.401 -2.180
Si2H6 disilane 7.357 9.410 -2.052
C6H4Cl2 1,3-dichlorobenzene 11.705 13.729 -2.024
BeH2 beryllium dihydride 2.317 4.340 -2.023
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.981 8.000 -2.019
Cl2 Chlorine diatomic 2.692 4.610 -1.918
C6H12 hex-1-ene 9.788 11.650 -1.862
CH3SCH3 Dimethyl sulfide 5.730 7.550 -1.820
C4H5N Pyrrole 6.153 7.940 -1.787
C2H4S Thiirane 5.124 6.910 -1.786
C2H6O2S Dimethyl sulfone 6.624 8.401 -1.777
C6H6 Benzene 8.207 9.959 -1.753
P Phosphorus atom 1.882 3.630 -1.748
CH3CH2SH ethanethiol 5.644 7.380 -1.736
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.768 6.499 -1.732
Br2 Bromine diatomic 4.714 6.431 -1.717
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.792 6.499 -1.708
H2Se Hydrogen selenide 3.066 4.770 -1.704
CH3CH2SH ethanethiol 5.681 7.380 -1.698
CF2Cl2 difluorodichloromethane 4.684 6.370 -1.686
CHCCH2CH3 1-Butyne 5.747 7.410 -1.663
BrCN Cyanogen bromide 4.172 5.824 -1.652
C4H4O Furan 5.585 7.230 -1.645
CH2ClCH2OH 2-Chloroethanol 5.240 6.880 -1.640
CH3CH2CH2CN Butanenitrile 6.770 8.400 -1.630
C5H10O 3-Pentanone 8.310 9.930 -1.620
CH3Br methyl bromide 3.993 5.610 -1.617
N2O4 Dinitrogen tetroxide 4.936 6.495 -1.559
NH2CH2CH2CH3 1-Propanamine 6.141 7.700 -1.558
C2H5Br Ethyl bromide 5.730 7.280 -1.550
CH3SOCH3 Dimethyl sulfoxide 6.423 7.969 -1.546
C5H8O Cyclopentanone 7.716 9.250 -1.533
C4H10O Methyl propyl ether 7.328 8.860 -1.532
AsH3 Arsine 3.938 5.468 -1.530
C3H4N2 1H-Imidazole 5.590 7.090 -1.500
CH3CCH propyne 4.060 5.550 -1.490
CH2CHCHO Acrolein 4.921 6.379 -1.458
H2S Hydrogen sulfide 2.201 3.631 -1.429
C4H2 Diacetylene 5.383 6.811 -1.427
SiH4 Silane 3.362 4.777 -1.415
OCS Carbonyl sulfide 3.681 5.090 -1.409
HBr hydrogen bromide 2.216 3.616 -1.400
CH2CHCH2CH3 1-Butene 6.435 7.830 -1.395
CH3Cl Methyl chloride 3.025 4.416 -1.391
CF3Br Bromotrifluoromethane 4.278 5.650 -1.373
CF3Cl Methane, chlorotrifluoro- 3.310 4.650 -1.340
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.717 8.049 -1.333
CH2CO Ketene 3.080 4.400 -1.320
CH2CHCHO Acrolein 5.069 6.379 -1.310
CH3CH2CH2CH3 Butane 6.712 8.020 -1.308
C2H2 Acetylene 2.194 3.487 -1.293
C4H8O2 Ethyl acetate 7.333 8.620 -1.287
HCl Hydrogen chloride 1.274 2.515 -1.241
CH2CHCH3 Propene 4.761 5.990 -1.229
CH3SH Methanethiol 3.966 5.186 -1.220
CH3CH2CHO Propanal 5.151 6.350 -1.199
C2H4 Ethylene 3.014 4.188 -1.174
HCOOC2H5 Ethyl formate 5.717 6.880 -1.164
C3H6 Cyclopropane 4.485 5.640 -1.155
PH3 Phosphine 3.095 4.237 -1.142
C2H5CN ethyl cyanide 5.106 6.240 -1.134
N2H4 Hydrazine 2.339 3.460 -1.122
CH3COCH3 Acetone 5.150 6.270 -1.120
O3 Ozone 1.963 3.079 -1.116
SeF6 Selenium hexafluoride 4.204 5.320 -1.116
CH3OCH3 Dimethyl ether 4.050 5.160 -1.109
CH2CCH2 allene 4.590 5.690 -1.100
CH3CH2OH Ethanol 4.021 5.112 -1.091
C2N2 Cyanogen 3.933 5.015 -1.081
C3H6O3 1,3,5-Trioxane 5.944 7.020 -1.076
C3H7OH 1-Propanol 5.596 6.670 -1.074
CH3NO2 Methane, nitro- 3.769 4.800 -1.030
CF3CHF2 pentafluoroethane 3.607 4.623 -1.016
SO2 Sulfur dioxide 2.903 3.882 -0.980
C2H4O Ethylene oxide 3.457 4.431 -0.973
B2H6 Diborane 4.207 5.115 -0.909
NO2 Nitrogen dioxide 2.002 2.910 -0.908
SO3 Sulfur trioxide 3.419 4.297 -0.878
SF6 Sulfur Hexafluoride 3.627 4.490 -0.863
HCOOH Formic acid 2.468 3.319 -0.851
N2O Nitrous oxide 2.151 2.998 -0.847
CH3NH2 methyl amine 2.916 3.754 -0.838
C3H8 Propane 5.097 5.921 -0.824
HCN Hydrogen cyanide 1.776 2.593 -0.817
NH3 Ammonia 1.288 2.103 -0.815
CH3OH Methyl alcohol 2.401 3.210 -0.808
CH3CN Acetonitrile 3.480 4.280 -0.799
HCOOH Formic acid 2.523 3.319 -0.796
H2CO Formaldehyde 1.985 2.770 -0.785
CHF3 Methane, trifluoro- 2.029 2.801 -0.771
NF3 Nitrogen trifluoride 2.039 2.810 -0.771
CH2F2 Methane, difluoro- 1.997 2.761 -0.763
GeF4 Germanium tetrafluoride 3.292 4.050 -0.758
C3F6 hexafluoropropene 5.095 5.838 -0.743
C2H6 Ethane 3.500 4.226 -0.726
H2O Water 0.802 1.501 -0.699
CH3CHO Acetaldehyde 3.608 4.278 -0.671
CO2 Carbon dioxide 1.876 2.507 -0.631
PF5 Phosphorus pentafluoride 3.034 3.650 -0.615
CH3F Methyl fluoride 1.957 2.540 -0.583
GeH4 Germane 4.187 4.770 -0.583
NO Nitric oxide 1.140 1.698 -0.558
CH4 Methane 1.899 2.448 -0.549
CO Carbon monoxide 1.427 1.953 -0.526
O2 Oxygen diatomic 1.045 1.562 -0.516
N2 Nitrogen diatomic 1.280 1.710 -0.430
H2 Hydrogen diatomic 0.384 0.787 -0.404
F2 Fluorine diatomic 0.787 1.160 -0.373
HF Hydrogen fluoride 0.433 0.800 -0.367
Ne Neon atom 0.184 0.381 -0.197
H2+ Hydrogen cation 0.319 0.469 -0.151
N2 Nitrogen diatomic 1.611 1.710 -0.099
C10H8 Azulene 16.273 15.520 0.753
CaO Calcium monoxide 12.740 2.841 9.899
K Potassium atom 57.692 43.400 14.292