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Comparison of polarizabilities for TPSSh/STO-3G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 4.063    
K Potassium atom 5.460 43.400 -37.940
As4 Arsenic tetramer 7.669 17.293 -9.624
C10H8 naphthalene 9.783 17.400 -7.617
SiH3Cl chlorosilane 2.011 9.113 -7.103
AsCl3 Arsenous trichloride 4.654 11.370 -6.716
Si2H6 disilane 3.255 9.410 -6.155
CH2Br2 dibromomethane 2.525 8.680 -6.155
C6H5CHO benzaldehyde 6.722 12.800 -6.078
CCl4 Carbon tetrachloride 3.966 10.002 -6.036
CS2 Carbon disulfide 2.797 8.749 -5.952
BCl3 Borane, trichloro- 2.825 8.700 -5.875
C5H10O 3-Pentanone 4.431 9.930 -5.499
ClF3 Chlorine trifluoride 2.083 7.483 -5.400
CHCl3 Chloroform 2.991 8.129 -5.139
C4H10O Methyl propyl ether 3.867 8.860 -4.993
C6H6 Benzene 5.035 9.959 -4.924
ClF3 Chlorine trifluoride 2.625 7.483 -4.858
C2H5Br Ethyl bromide 2.423 7.280 -4.857
CH3SCH3 Dimethyl sulfide 2.714 7.550 -4.836
Br2 Bromine diatomic 1.612 6.431 -4.819
CH3CH2SH ethanethiol 2.654 7.380 -4.726
CH3CH2CH2CH3 Butane 3.321 8.020 -4.699
CH2Cl2 Methylene chloride 2.103 6.659 -4.557
NH2CH2CH2CH3 1-Propanamine 3.199 7.700 -4.500
C2H4S Thiirane 2.448 6.910 -4.462
CH2CHCH2CH3 1-Butene 3.388 7.830 -4.442
C4H8O2 Ethyl acetate 4.188 8.620 -4.432
C4H5N Pyrrole 3.642 7.940 -4.297
CH2ClCH2OH 2-Chloroethanol 2.739 6.880 -4.141
CH3Br methyl bromide 1.519 5.610 -4.091
CH3SOCH3 Dimethyl sulfoxide 3.914 7.969 -4.056
BrCN Cyanogen bromide 1.815 5.824 -4.009
C4H4O Furan 3.303 7.230 -3.927
AsH3 Arsine 1.560 5.468 -3.908
CF2Cl2 difluorodichloromethane 2.626 6.370 -3.744
C3H7OH 1-Propanol 2.932 6.670 -3.738
H2Se Hydrogen selenide 1.097 4.770 -3.673
CH3CH2CHO Propanal 2.679 6.350 -3.670
HCOOC2H5 Ethyl formate 3.246 6.880 -3.635
CH2CHCHO Acrolein 2.821 6.379 -3.559
CH3COCH3 Acetone 2.717 6.270 -3.552
CF3Br Bromotrifluoromethane 2.125 5.650 -3.526
C2H5CN ethyl cyanide 2.726 6.240 -3.514
CH2CHCH3 Propene 2.506 5.990 -3.484
CH2CHCHO Acrolein 2.931 6.379 -3.449
C3H8 Propane 2.477 5.921 -3.444
CH3CCH propyne 2.130 5.550 -3.420
CH3SH Methanethiol 1.780 5.186 -3.406
GeH4 Germane 1.376 4.770 -3.394
C3H6O3 1,3,5-Trioxane 3.628 7.020 -3.392
C2H6O2S Dimethyl sulfone 5.025 8.401 -3.376
C3H6 Cyclopropane 2.283 5.640 -3.357
OCS Carbonyl sulfide 1.751 5.090 -3.339
SiH4 Silane 1.450 4.777 -3.328
HBr hydrogen bromide 0.538 3.616 -3.078
CH3Cl Methyl chloride 1.365 4.416 -3.051
B2H6 Diborane 2.068 5.115 -3.048
CH2CCH2 allene 2.647 5.690 -3.043
CH3OCH3 Dimethyl ether 2.125 5.160 -3.035
CH3CH2OH Ethanol 2.104 5.112 -3.008
PH3 Phosphine 1.361 4.237 -2.875
N2O4 Dinitrogen tetroxide 3.641 6.495 -2.854
H2S Hydrogen sulfide 0.865 3.631 -2.765
P Phosphorus atom 0.880 3.630 -2.750
CF3Cl Methane, chlorotrifluoro- 1.918 4.650 -2.732
C2N2 Cyanogen 2.286 5.015 -2.729
CH2CO Ketene 1.747 4.400 -2.653
C2H4 Ethylene 1.567 4.188 -2.621
C2H4O Ethylene oxide 1.848 4.431 -2.582
C2H6 Ethane 1.653 4.226 -2.573
CH3NO2 Methane, nitro- 2.274 4.800 -2.526
CH3CHO Acetaldehyde 1.852 4.278 -2.427
CH3CN Acetonitrile 1.855 4.280 -2.424
C2H2 Acetylene 1.106 3.487 -2.381
C3F6 hexafluoropropene 3.525 5.838 -2.313
SO2 Sulfur dioxide 1.588 3.882 -2.294
CF3CHF2 pentafluoroethane 2.371 4.623 -2.252
CH3NH2 methyl amine 1.513 3.754 -2.241
GeF4 Germanium tetrafluoride 1.860 4.050 -2.190
HCl Hydrogen chloride 0.431 2.515 -2.084
N2H4 Hydrazine 1.442 3.460 -2.018
O3 Ozone 1.069 3.079 -2.011
CH3OH Methyl alcohol 1.262 3.210 -1.948
HCOOH Formic acid 1.428 3.319 -1.891
HCOOH Formic acid 1.469 3.319 -1.850
SO3 Sulfur trioxide 2.475 4.297 -1.823
H2CO Formaldehyde 0.969 2.770 -1.801
NO2 Nitrogen dioxide 1.160 2.910 -1.751
N2O Nitrous oxide 1.258 2.998 -1.740
HCN Hydrogen cyanide 0.911 2.593 -1.682
CH2F2 Methane, difluoro- 1.091 2.761 -1.669
NF3 Nitrogen trifluoride 1.163 2.810 -1.647
CHF3 Methane, trifluoro- 1.173 2.801 -1.628
CH4 Methane 0.837 2.448 -1.611
CH3F Methyl fluoride 0.973 2.540 -1.567
CO2 Carbon dioxide 1.046 2.507 -1.461
PF5 Phosphorus pentafluoride 2.190 3.650 -1.460
SF6 Sulfur Hexafluoride 3.058 4.490 -1.432
NH3 Ammonia 0.687 2.103 -1.416
CO Carbon monoxide 0.692 1.953 -1.261
NO Nitric oxide 0.552 1.698 -1.146
O2 Oxygen diatomic 0.470 1.562 -1.092
N2 Nitrogen diatomic 0.633 1.710 -1.077
H2O Water 0.437 1.501 -1.064
F2 Fluorine diatomic 0.268 1.160 -0.892
N2 Nitrogen diatomic 0.881 1.710 -0.829
HF Hydrogen fluoride 0.183 0.800 -0.618
CaO Calcium monoxide 7.867 2.841 5.026