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Comparison of polarizabilities for TPSSh/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.578    
C60 Buckminsterfullerene 74.431 79.000 -4.569
ClF3 Chlorine trifluoride 3.077 7.483 -4.406
SiH3Cl chlorosilane 4.818 9.113 -4.295
ClF3 Chlorine trifluoride 3.628 7.483 -3.855
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.312 17.886 -2.574
CS2 Carbon disulfide 6.200 8.749 -2.548
CH2Br2 dibromomethane 6.168 8.680 -2.512
CSe2 Carbon diselenide 8.758 11.269 -2.511
AsCl3 Arsenous trichloride 8.895 11.370 -2.475
BCl3 Borane, trichloro- 6.400 8.700 -2.300
CCl4 Carbon tetrachloride 7.728 10.002 -2.274
Br2 Bromine diatomic 4.233 6.431 -2.198
CH2Cl2 Methylene chloride 4.494 6.659 -2.165
HCCCl Chloroacetylene 3.955 6.070 -2.114
CHCl3 Chloroform 6.087 8.129 -2.042
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.362 8.401 -2.038
Cl2 Chlorine diatomic 2.610 4.610 -2.000
(CH3)3CC(CH3)3 tetramethylbutane 13.618 15.610 -1.992
P Phosphorus atom 1.778 3.630 -1.852
CH3Br methyl bromide 3.824 5.610 -1.786
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.216 8.000 -1.785
BrCN Cyanogen bromide 4.056 5.824 -1.767
BeH2 beryllium dihydride 2.597 4.340 -1.743
CF2Cl2 difluorodichloromethane 4.638 6.370 -1.733
C10H8 naphthalene 15.672 17.400 -1.728
HBr hydrogen bromide 1.934 3.616 -1.682
C6H5CHO benzaldehyde 11.122 12.800 -1.678
CF3Br Bromotrifluoromethane 4.017 5.650 -1.633
C2H4S Thiirane 5.290 6.910 -1.620
CH3SCH3 Dimethyl sulfide 5.939 7.550 -1.611
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.891 6.499 -1.609
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.914 6.499 -1.586
H2Se Hydrogen selenide 3.185 4.770 -1.585
C9H20 Nonane 15.797 17.370 -1.573
N2O4 Dinitrogen tetroxide 4.953 6.495 -1.542
C10H22 Decane 17.572 19.100 -1.527
C2H5Br Ethyl bromide 5.770 7.280 -1.510
C2H6O2S Dimethyl sulfone 6.925 8.401 -1.476
As4 Arsenic tetramer 15.825 17.293 -1.468
CH3CH2SH ethanethiol 5.915 7.380 -1.465
OCS Carbonyl sulfide 3.630 5.090 -1.460
CH2ClCH2OH 2-Chloroethanol 5.423 6.880 -1.457
Si2H6 disilane 7.959 9.410 -1.450
C6H4Cl2 1,3-dichlorobenzene 12.284 13.729 -1.445
CF3Cl Methane, chlorotrifluoro- 3.214 4.650 -1.437
H2S Hydrogen sulfide 2.218 3.631 -1.412
CH3CH2SH ethanethiol 6.018 7.380 -1.362
C4H5N Pyrrole 6.586 7.940 -1.354
CH3Cl Methyl chloride 3.064 4.416 -1.352
CH3CH2CH2CN Butanenitrile 7.071 8.400 -1.329
C4H4O Furan 5.930 7.230 -1.300
C6H12 hex-1-ene 10.352 11.650 -1.298
CHCCH2CH3 1-Butyne 6.113 7.410 -1.297
C6H6 Benzene 8.709 9.959 -1.251
HCl Hydrogen chloride 1.269 2.515 -1.246
CH3CCH propyne 4.314 5.550 -1.236
C5H10O 3-Pentanone 8.708 9.930 -1.222
NH2CH2CH2CH3 1-Propanamine 6.493 7.700 -1.206
CH2CHCHO Acrolein 5.180 6.379 -1.199
C4H10O Methyl propyl ether 7.662 8.860 -1.198
O3 Ozone 1.894 3.079 -1.185
CH3SOCH3 Dimethyl sulfoxide 6.795 7.969 -1.175
AsH3 Arsine 4.298 5.468 -1.170
C5H8O Cyclopentanone 8.094 9.250 -1.156
C3H4N2 1H-Imidazole 5.938 7.090 -1.152
CH2CO Ketene 3.271 4.400 -1.129
CH3SH Methanethiol 4.077 5.186 -1.109
CF3CHF2 pentafluoroethane 3.528 4.623 -1.095
SiH4 Silane 3.703 4.777 -1.075
C2H2 Acetylene 2.425 3.487 -1.062
CH2CHCHO Acrolein 5.335 6.379 -1.044
SF6 Sulfur Hexafluoride 3.448 4.490 -1.042
N2H4 Hydrazine 2.424 3.460 -1.037
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.036 8.049 -1.014
C4H2 Diacetylene 5.814 6.811 -0.997
CH2CHCH2CH3 1-Butene 6.840 7.830 -0.990
C4H8O2 Ethyl acetate 7.633 8.620 -0.987
SO2 Sulfur dioxide 2.895 3.882 -0.987
CH3OCH3 Dimethyl ether 4.183 5.160 -0.977
HCOOC2H5 Ethyl formate 5.913 6.880 -0.967
CH3NO2 Methane, nitro- 3.840 4.800 -0.960
CH3CH2CHO Propanal 5.395 6.350 -0.955
C2H4 Ethylene 3.235 4.188 -0.953
SeF6 Selenium hexafluoride 4.371 5.320 -0.949
C2N2 Cyanogen 4.069 5.015 -0.945
NO2 Nitrogen dioxide 1.973 2.910 -0.937
CH3CH2CH2CH3 Butane 7.089 8.020 -0.931
CH3CH2OH Ethanol 4.182 5.112 -0.930
CH2CHCH3 Propene 5.061 5.990 -0.929
C3H6O3 1,3,5-Trioxane 6.092 7.020 -0.927
C2H5CN ethyl cyanide 5.326 6.240 -0.914
NF3 Nitrogen trifluoride 1.911 2.810 -0.899
C3H6 Cyclopropane 4.751 5.640 -0.889
SO3 Sulfur trioxide 3.425 4.297 -0.872
C2H4O Ethylene oxide 3.559 4.431 -0.872
PH3 Phosphine 3.377 4.237 -0.860
CHF3 Methane, trifluoro- 1.951 2.801 -0.850
N2O Nitrous oxide 2.150 2.998 -0.848
GeF4 Germanium tetrafluoride 3.211 4.050 -0.839
CH3COCH3 Acetone 5.436 6.270 -0.834
CH2F2 Methane, difluoro- 1.929 2.761 -0.832
C3H7OH 1-Propanol 5.850 6.670 -0.820
PF5 Phosphorus pentafluoride 2.860 3.650 -0.790
HCOOH Formic acid 2.535 3.319 -0.784
CH2CCH2 allene 4.911 5.690 -0.779
C3F6 hexafluoropropene 5.062 5.838 -0.777
CH3OH Methyl alcohol 2.441 3.210 -0.769
NH3 Ammonia 1.352 2.103 -0.751
H2CO Formaldehyde 2.021 2.770 -0.749
HCOOH Formic acid 2.585 3.319 -0.734
CH3NH2 methyl amine 3.022 3.754 -0.732
HCN Hydrogen cyanide 1.890 2.593 -0.704
H2O Water 0.810 1.501 -0.691
CH3CN Acetonitrile 3.620 4.280 -0.659
CO2 Carbon dioxide 1.891 2.507 -0.616
CH3F Methyl fluoride 1.930 2.540 -0.609
O2 Oxygen diatomic 0.982 1.562 -0.580
NO Nitric oxide 1.120 1.698 -0.578
B2H6 Diborane 4.546 5.115 -0.570
C2H6 Ethane 3.675 4.226 -0.551
C3H8 Propane 5.386 5.921 -0.536
F2 Fluorine diatomic 0.663 1.160 -0.497
CH3CHO Acetaldehyde 3.793 4.278 -0.486
CH4 Methane 1.967 2.448 -0.481
CO Carbon monoxide 1.519 1.953 -0.434
HF Hydrogen fluoride 0.373 0.800 -0.428
N2 Nitrogen diatomic 1.291 1.710 -0.419
GeH4 Germane 4.436 4.770 -0.334
Ne Neon atom 0.083 0.381 -0.298
N2 Nitrogen diatomic 1.561 1.710 -0.149
C10H8 Azulene 17.115 15.520 1.595
CaO Calcium monoxide 6.812 2.841 3.972
K Potassium atom 58.406 43.400 15.006