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Comparison of polarizabilities for TPSSh/cc-pVQZ

Units are Å3
Change units.
species name calculated experimental difference
SiH3Cl chlorosilane 5.982 9.113 -3.131
CS2 Carbon disulfide 7.593 8.749 -1.156
BCl3 Borane, trichloro- 7.839 8.700 -0.861
CH2Cl2 Methylene chloride 5.878 6.659 -0.781
C2H4S Thiirane 6.193 6.910 -0.717
O3 Ozone 2.369 3.079 -0.710
N2O4 Dinitrogen tetroxide 5.821 6.495 -0.674
BrCN Cyanogen bromide 5.191 5.824 -0.633
H2Se Hydrogen selenide 4.142 4.770 -0.628
CH2Br2 dibromomethane 8.109 8.680 -0.571
CH3SCH3 Dimethyl sulfide 6.985 7.550 -0.565
S Sulfur atom 2.345 2.900 -0.555
CH3Br methyl bromide 5.076 5.610 -0.534
HBr hydrogen bromide 3.127 3.616 -0.489
H2S Hydrogen sulfide 3.144 3.631 -0.486
CH2CO Ketene 3.924 4.400 -0.475
NO2 Nitrogen dioxide 2.447 2.910 -0.463
OCS Carbonyl sulfide 4.631 5.090 -0.459
CH3CH2SH ethanethiol 6.924 7.380 -0.455
AsH3 Arsine 5.016 5.468 -0.452
Si2H6 disilane 8.978 9.410 -0.432
CH2CHCHO Acrolein 5.961 6.379 -0.419
C4H4O Furan 6.813 7.230 -0.417
CH3Cl Methyl chloride 4.011 4.416 -0.405
C6H5CHO benzaldehyde 12.398 12.800 -0.403
CH3CCH propyne 5.149 5.550 -0.401
SO2 Sulfur dioxide 3.484 3.882 -0.398
As4 Arsenic tetramer 16.907 17.293 -0.386
N2H4 Hydrazine 3.076 3.460 -0.385
HCl Hydrogen chloride 2.131 2.515 -0.383
N2O Nitrous oxide 2.618 2.998 -0.380
P Phosphorus atom 3.252 3.630 -0.378
C2H4 Ethylene 3.814 4.188 -0.374
C3H6 Cyclopropane 5.275 5.640 -0.365
C2H4O Ethylene oxide 4.078 4.431 -0.353
C2H2 Acetylene 3.138 3.487 -0.348
Br2 Bromine diatomic 6.083 6.431 -0.348
NF3 Nitrogen trifluoride 2.474 2.810 -0.335
CF3Cl Methane, chlorotrifluoro- 4.326 4.650 -0.324
CHCl3 Chloroform 7.815 8.129 -0.315
SO3 Sulfur trioxide 3.996 4.297 -0.302
CH2F2 Methane, difluoro- 2.464 2.761 -0.297
H2O Water 1.205 1.501 -0.296
CH3CH2OH Ethanol 4.817 5.112 -0.296
CH3NO2 Methane, nitro- 4.505 4.800 -0.295
H2CO Formaldehyde 2.475 2.770 -0.295
CH3SOCH3 Dimethyl sulfoxide 7.678 7.969 -0.291
C2N2 Cyanogen 4.725 5.015 -0.289
CH3OCH3 Dimethyl ether 4.883 5.160 -0.276
CF3Br Bromotrifluoromethane 5.375 5.650 -0.276
SiH4 Silane 4.505 4.777 -0.273
NH3 Ammonia 1.830 2.103 -0.272
CCl4 Carbon tetrachloride 9.736 10.002 -0.267
CF2Cl2 difluorodichloromethane 6.110 6.370 -0.260
CH2CHCHO Acrolein 6.120 6.379 -0.259
HCN Hydrogen cyanide 2.339 2.593 -0.254
O2 Oxygen diatomic 1.308 1.562 -0.254
CH3CH2CHO Propanal 6.100 6.350 -0.250
NO Nitric oxide 1.458 1.698 -0.240
CH2CHCH3 Propene 5.752 5.990 -0.237
CHF3 Methane, trifluoro- 2.564 2.801 -0.237
C2H5Br Ethyl bromide 7.047 7.280 -0.234
B2H6 Diborane 4.883 5.115 -0.232
CH3OH Methyl alcohol 2.978 3.210 -0.232
SF6 Sulfur Hexafluoride 4.269 4.490 -0.220
C2H5CN ethyl cyanide 6.024 6.240 -0.216
HCOOH Formic acid 3.109 3.319 -0.210
GeF4 Germanium tetrafluoride 3.842 4.050 -0.208
C6H6 Benzene 9.761 9.959 -0.199
F2 Fluorine diatomic 0.967 1.160 -0.193
CH3CH2CH2CH3 Butane 7.832 8.020 -0.188
CO2 Carbon dioxide 2.347 2.507 -0.161
CH3SH Methanethiol 5.034 5.186 -0.152
CH3F Methyl fluoride 2.389 2.540 -0.151
HF Hydrogen fluoride 0.651 0.800 -0.149
CH3COCH3 Acetone 6.126 6.270 -0.144
HCOOH Formic acid 3.176 3.319 -0.143
CH3NH2 methyl amine 3.613 3.754 -0.140
CO Carbon monoxide 1.820 1.953 -0.133
N2 Nitrogen diatomic 1.586 1.710 -0.124
CH3CN Acetonitrile 4.204 4.280 -0.075
CH4 Methane 2.375 2.448 -0.073
C3H7OH 1-Propanol 6.602 6.670 -0.068
C2H6 Ethane 4.173 4.226 -0.053
H2+ Hydrogen cation 0.424 0.469 -0.046
PH3 Phosphine 4.199 4.237 -0.037
C4H8O2 Ethyl acetate 8.593 8.620 -0.027
CH2CCH2 allene 5.686 5.690 -0.004
C3H6O3 1,3,5-Trioxane 7.020 7.020 0.000
PF5 Phosphorus pentafluoride 3.676 3.650 0.026
C3H8 Propane 5.998 5.921 0.077
CH3CHO Acetaldehyde 4.357 4.278 0.079
GeH4 Germane 5.037 4.770 0.267
N2 Nitrogen diatomic 2.067 1.710 0.357
CaO Calcium monoxide 7.579 2.841 4.739