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Comparison of polarizabilities for TPSSh/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.500    
C60 Buckminsterfullerene 73.072 79.000 -5.928
ClF3 Chlorine trifluoride 2.950 7.483 -4.533
SiH3Cl chlorosilane 4.977 9.113 -4.136
ClF3 Chlorine trifluoride 3.448 7.483 -4.035
CSe2 Carbon diselenide 7.975 11.269 -3.294
AsCl3 Arsenous trichloride 8.436 11.370 -2.934
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.084 17.886 -2.802
CS2 Carbon disulfide 6.004 8.749 -2.744
BCl3 Borane, trichloro- 5.997 8.700 -2.702
CH2Br2 dibromomethane 6.010 8.680 -2.670
CCl4 Carbon tetrachloride 7.494 10.002 -2.508
As4 Arsenic tetramer 14.914 17.293 -2.379
Br2 Bromine diatomic 4.173 6.431 -2.259
CH2Cl2 Methylene chloride 4.421 6.659 -2.238
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.167 8.401 -2.234
CHCl3 Chloroform 5.921 8.129 -2.208
HCCCl Chloroacetylene 3.915 6.070 -2.154
(CH3)3CC(CH3)3 tetramethylbutane 13.544 15.610 -2.065
Cl2 Chlorine diatomic 2.662 4.610 -1.948
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.074 8.000 -1.927
BrCN Cyanogen bromide 3.933 5.824 -1.891
H2Se Hydrogen selenide 2.902 4.770 -1.868
CF2Cl2 difluorodichloromethane 4.521 6.370 -1.850
CH3Br methyl bromide 3.786 5.610 -1.824
C10H8 naphthalene 15.584 17.400 -1.816
C6H5CHO benzaldehyde 11.028 12.800 -1.772
BeH2 beryllium dihydride 2.571 4.340 -1.769
CF3Br Bromotrifluoromethane 3.895 5.650 -1.755
N2O4 Dinitrogen tetroxide 4.745 6.495 -1.750
C2H4S Thiirane 5.188 6.910 -1.722
HBr hydrogen bromide 1.916 3.616 -1.700
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.808 6.499 -1.691
P Phosphorus atom 1.943 3.630 -1.687
C6H4Cl2 1,3-dichlorobenzene 12.062 13.729 -1.667
CH3SCH3 Dimethyl sulfide 5.887 7.550 -1.663
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.845 6.499 -1.655
C2H5Br Ethyl bromide 5.651 7.280 -1.630
C9H20 Nonane 15.772 17.370 -1.598
CH3CH2SH ethanethiol 5.803 7.380 -1.576
C10H22 Decane 17.548 19.100 -1.551
CH2ClCH2OH 2-Chloroethanol 5.344 6.880 -1.537
OCS Carbonyl sulfide 3.554 5.090 -1.536
CH3CH2SH ethanethiol 5.856 7.380 -1.523
CF3Cl Methane, chlorotrifluoro- 3.130 4.650 -1.520
C2H6O2S Dimethyl sulfone 6.882 8.401 -1.518
C4H5N Pyrrole 6.497 7.940 -1.443
H2S Hydrogen sulfide 2.232 3.631 -1.399
CH3CH2CH2CN Butanenitrile 7.011 8.400 -1.389
C4H4O Furan 5.852 7.230 -1.378
AsH3 Arsine 4.123 5.468 -1.345
C6H12 hex-1-ene 10.308 11.650 -1.342
CH3Cl Methyl chloride 3.074 4.416 -1.342
CHCCH2CH3 1-Butyne 6.087 7.410 -1.323
C6H6 Benzene 8.652 9.959 -1.307
SeF6 Selenium hexafluoride 4.023 5.320 -1.297
O3 Ozone 1.794 3.079 -1.285
C5H10O 3-Pentanone 8.647 9.930 -1.283
NH2CH2CH2CH3 1-Propanamine 6.430 7.700 -1.270
C3H4N2 1H-Imidazole 5.824 7.090 -1.266
CH2CHCHO Acrolein 5.130 6.379 -1.250
CH3SOCH3 Dimethyl sulfoxide 6.729 7.969 -1.240
C5H8O Cyclopentanone 8.014 9.250 -1.236
CH3CCH propyne 4.318 5.550 -1.232
HCl Hydrogen chloride 1.289 2.515 -1.226
CH2CO Ketene 3.189 4.400 -1.211
C4H10O Methyl propyl ether 7.664 8.860 -1.196
CF3CHF2 pentafluoroethane 3.439 4.623 -1.184
CH3SH Methanethiol 4.038 5.186 -1.149
Si2H6 disilane 8.293 9.410 -1.117
SO2 Sulfur dioxide 2.771 3.882 -1.111
CH2CHCHO Acrolein 5.271 6.379 -1.108
SF6 Sulfur Hexafluoride 3.394 4.490 -1.096
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.961 8.049 -1.089
C2H2 Acetylene 2.401 3.487 -1.086
N2H4 Hydrazine 2.396 3.460 -1.064
C2N2 Cyanogen 3.954 5.015 -1.061
CH3NO2 Methane, nitro- 3.745 4.800 -1.055
C4H8O2 Ethyl acetate 7.572 8.620 -1.048
CH2CHCH2CH3 1-Butene 6.797 7.830 -1.034
NO2 Nitrogen dioxide 1.879 2.910 -1.031
HCOOC2H5 Ethyl formate 5.873 6.880 -1.007
CH3CH2CHO Propanal 5.349 6.350 -1.001
C4H2 Diacetylene 5.819 6.811 -0.992
SO3 Sulfur trioxide 3.319 4.297 -0.979
C2H4 Ethylene 3.209 4.188 -0.978
NF3 Nitrogen trifluoride 1.840 2.810 -0.969
C2H5CN ethyl cyanide 5.271 6.240 -0.969
CH2CHCH3 Propene 5.032 5.990 -0.958
CH3CH2CH2CH3 Butane 7.063 8.020 -0.957
C3H6O3 1,3,5-Trioxane 6.064 7.020 -0.955
CH3OCH3 Dimethyl ether 4.211 5.160 -0.948
C3H6 Cyclopropane 4.694 5.640 -0.946
CH3CH2OH Ethanol 4.174 5.112 -0.938
N2O Nitrous oxide 2.062 2.998 -0.936
GeF4 Germanium tetrafluoride 3.124 4.050 -0.926
C3F6 hexafluoropropene 4.915 5.838 -0.923
CH3COCH3 Acetone 5.359 6.270 -0.911
C2H4O Ethylene oxide 3.536 4.431 -0.895
CHF3 Methane, trifluoro- 1.910 2.801 -0.890
C3H7OH 1-Propanol 5.835 6.670 -0.835
CH2F2 Methane, difluoro- 1.926 2.761 -0.835
HCOOH Formic acid 2.486 3.319 -0.833
CH2CCH2 allene 4.857 5.690 -0.833
SiH4 Silane 3.970 4.777 -0.808
HCOOH Formic acid 2.533 3.319 -0.786
PH3 Phosphine 3.462 4.237 -0.774
H2CO Formaldehyde 2.015 2.770 -0.755
NH3 Ammonia 1.350 2.103 -0.753
CH3OH Methyl alcohol 2.458 3.210 -0.751
HCN Hydrogen cyanide 1.852 2.593 -0.742
CH3NH2 methyl amine 3.021 3.754 -0.733
PF5 Phosphorus pentafluoride 2.934 3.650 -0.716
CH3CN Acetonitrile 3.578 4.280 -0.702
H2O Water 0.813 1.501 -0.689
CO2 Carbon dioxide 1.833 2.507 -0.674
O2 Oxygen diatomic 0.925 1.562 -0.637
NO Nitric oxide 1.063 1.698 -0.635
CH3F Methyl fluoride 1.953 2.540 -0.587
C3H8 Propane 5.365 5.921 -0.557
C2H6 Ethane 3.671 4.226 -0.555
B2H6 Diborane 4.568 5.115 -0.547
F2 Fluorine diatomic 0.626 1.160 -0.535
CH3CHO Acetaldehyde 3.745 4.278 -0.534
CO Carbon monoxide 1.449 1.953 -0.504
N2 Nitrogen diatomic 1.231 1.710 -0.479
CH4 Methane 1.985 2.448 -0.463
H2 Hydrogen diatomic 0.349 0.787 -0.438
HF Hydrogen fluoride 0.382 0.800 -0.418
GeH4 Germane 4.383 4.770 -0.387
Ne Neon atom 0.073 0.381 -0.308
N2 Nitrogen diatomic 1.484 1.710 -0.226
H2+ Hydrogen cation 0.341 0.469 -0.129
C10H8 Azulene 17.004 15.520 1.484
CaO Calcium monoxide 7.235 2.841 4.395