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Comparison of polarizabilities for HSEh1PBE/STO-3G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 3.913    
K Potassium atom 4.992 43.400 -38.408
C60 Buckminsterfullerene 51.297 79.000 -27.703
C24H12 Coronene 28.195 42.499 -14.305
C16H10 Pyrene 17.406 29.720 -12.314
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 6.233 17.886 -11.653
C10H22 Decane 8.259 19.100 -10.840
C9H20 Nonane 7.414 17.370 -9.956
As4 Arsenic tetramer 7.696 17.293 -9.597
(CH3)3CC(CH3)3 tetramethylbutane 6.420 15.610 -9.190
PBr3 Phosphorus tribromide 5.220 14.380 -9.160
GeCl4 Germanium Tetrachloride 4.507 12.490 -7.984
C10H8 naphthalene 9.526 17.400 -7.874
C6H15N triethylamine 5.600 13.380 -7.780
BBr3 Boron tribromide 3.717 11.351 -7.634
CSe2 Carbon diselenide 3.917 11.269 -7.352
SiH3Cl chlorosilane 2.008 9.113 -7.106
C6H4Cl2 1,3-dichlorobenzene 6.854 13.729 -6.875
C3H7OC3H7 di-n-propyl ether 5.368 12.219 -6.851
AsCl3 Arsenous trichloride 4.579 11.370 -6.791
C3H7OC3H7 di-n-propyl ether 5.449 12.219 -6.770
C6H12 hex-1-ene 5.008 11.650 -6.642
CH3CHBrCH3 i-propyl bromide 3.210 9.600 -6.390
CCl3CHO trichloroacetaldehyde 4.112 10.500 -6.388
C6H5CHO benzaldehyde 6.516 12.800 -6.284
CH2Br2 dibromomethane 2.436 8.680 -6.244
CCl4 Carbon tetrachloride 3.773 10.002 -6.229
Si2H6 disilane 3.248 9.410 -6.162
Cl2CS Thiophosgene 3.413 9.573 -6.159
CS2 Carbon disulfide 2.792 8.749 -5.957
BCl3 Borane, trichloro- 2.746 8.700 -5.954
CH3CH2CH2Br n-propyl bromide 3.213 9.070 -5.857
C5H10O 3-Pentanone 4.281 9.930 -5.649
CH2CHCH2CH2CH3 1-pentene 4.092 9.650 -5.558
ClF3 Chlorine trifluoride 2.014 7.483 -5.469
CH2CHCHCH2 1,3-Butadiene 3.474 8.881 -5.406
CHCl3 Chloroform 2.854 8.129 -5.276
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.769 8.000 -5.232
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.244 8.401 -5.157
C5H8O Cyclopentanone 4.121 9.250 -5.129
C4H10O Methyl propyl ether 3.738 8.860 -5.122
C6H6 Benzene 4.922 9.959 -5.038
C2H5Br Ethyl bromide 2.353 7.280 -4.927
CH3SCH3 Dimethyl sulfide 2.634 7.550 -4.916
CH3CH2CH2CN Butanenitrile 3.506 8.400 -4.894
C4H10O 1-Butanol 3.681 8.570 -4.888
Br2 Bromine diatomic 1.610 6.431 -4.822
ClF3 Chlorine trifluoride 2.669 7.483 -4.815
CH3CH2SH ethanethiol 2.572 7.380 -4.807
CH3CH2CH2CH3 Butane 3.226 8.020 -4.794
CH3CH2SH ethanethiol 2.587 7.380 -4.792
CH2Cl2 Methylene chloride 2.021 6.659 -4.638
NH2CH2CH2CH3 1-Propanamine 3.080 7.700 -4.620
C10H8 Azulene 10.905 15.520 -4.615
C4H8O2 Ethyl acetate 4.026 8.620 -4.594
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.485 8.049 -4.564
C3H7ONO Propyl nitrite 3.965 8.500 -4.535
CH2CHCH2CH3 1-Butene 3.303 7.830 -4.527
C2H4S Thiirane 2.399 6.910 -4.511
CHCCH2CH3 1-Butyne 2.938 7.410 -4.472
C4H5N Pyrrole 3.551 7.940 -4.389
HCCCl Chloroacetylene 1.751 6.070 -4.318
CH2ClCH2OH 2-Chloroethanol 2.637 6.880 -4.243
CH3SOCH3 Dimethyl sulfoxide 3.735 7.969 -4.235
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.335 6.499 -4.164
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.351 6.499 -4.149
CH3Br methyl bromide 1.480 5.610 -4.130
BrCN Cyanogen bromide 1.768 5.824 -4.055
C4H4O Furan 3.217 7.230 -4.013
CH3CH2COOH Propanoic Acid 3.048 6.960 -3.913
AsH3 Arsine 1.578 5.468 -3.890
CF2Cl2 difluorodichloromethane 2.498 6.370 -3.873
C3H7OH 1-Propanol 2.834 6.670 -3.836
C3H4N2 1H-Imidazole 3.261 7.090 -3.828
C4H2 Diacetylene 3.035 6.811 -3.776
CH3CH2CHO Propanal 2.602 6.350 -3.748
HCOOC2H5 Ethyl formate 3.134 6.880 -3.746
H2Se Hydrogen selenide 1.097 4.770 -3.673
C2H6O2S Dimethyl sulfone 4.735 8.401 -3.665
CH2CHCHO Acrolein 2.737 6.379 -3.643
CH3COCH3 Acetone 2.631 6.270 -3.639
CF3Br Bromotrifluoromethane 2.028 5.650 -3.622
C2H5CN ethyl cyanide 2.651 6.240 -3.589
CH2CHCH3 Propene 2.450 5.990 -3.540
C3H6O3 1,3,5-Trioxane 3.489 7.020 -3.531
CH2CHCHO Acrolein 2.851 6.379 -3.528
C3H8 Propane 2.407 5.921 -3.514
CH3CCH propyne 2.080 5.550 -3.470
CH3SH Methanethiol 1.738 5.186 -3.448
C3H6 Cyclopropane 2.226 5.640 -3.414
Cl2 Chlorine diatomic 1.207 4.610 -3.403
GeH4 Germane 1.399 4.770 -3.371
OCS Carbonyl sulfide 1.739 5.090 -3.351
SiH4 Silane 1.463 4.777 -3.315
CH3OCH3 Dimethyl ether 2.057 5.160 -3.103
CH3Cl Methyl chloride 1.325 4.416 -3.090
CH2CCH2 allene 2.606 5.690 -3.084
HBr hydrogen bromide 0.532 3.616 -3.084
CH3CH2OH Ethanol 2.034 5.112 -3.078
B2H6 Diborane 2.058 5.115 -3.058
N2O4 Dinitrogen tetroxide 3.442 6.495 -3.053
BeH2 beryllium dihydride 1.342 4.340 -2.999
PH3 Phosphine 1.360 4.237 -2.876
CF3Cl Methane, chlorotrifluoro- 1.824 4.650 -2.826
P Phosphorus atom 0.830 3.630 -2.800
C2N2 Cyanogen 2.230 5.015 -2.785
H2S Hydrogen sulfide 0.858 3.631 -2.773
CH2CO Ketene 1.720 4.400 -2.680
C2H4 Ethylene 1.541 4.188 -2.647
C2H6 Ethane 1.592 4.226 -2.634
C2H4O Ethylene oxide 1.799 4.431 -2.632
C2H6 Ethane 1.609 4.226 -2.617
CH3NO2 Methane, nitro- 2.202 4.800 -2.597
CH3CHO Acetaldehyde 1.800 4.278 -2.478
C3F6 hexafluoropropene 3.370 5.838 -2.469
CH3CN Acetonitrile 1.812 4.280 -2.467
CHONH2 formamide 1.674 4.080 -2.405
C2H2 Acetylene 1.089 3.487 -2.398
CHONH2 formamide 1.696 4.080 -2.383
CF3CHF2 pentafluoroethane 2.246 4.623 -2.377
CH3NH2 methyl amine 1.453 3.754 -2.300
SO2 Sulfur dioxide 1.584 3.882 -2.299
GeF4 Germanium tetrafluoride 1.772 4.050 -2.278
SeF6 Selenium hexafluoride 3.061 5.320 -2.259
N2H4 Hydrazine 1.361 3.460 -2.099
HCl Hydrogen chloride 0.423 2.515 -2.091
F2SO Thionyl Fluoride 1.894 3.927 -2.033
O3 Ozone 1.061 3.079 -2.018
CH3OH Methyl alcohol 1.221 3.210 -1.989
HCOOH Formic acid 1.382 3.319 -1.937
HCOOH Formic acid 1.421 3.319 -1.898
SO3 Sulfur trioxide 2.455 4.297 -1.842
H2CO Formaldehyde 0.950 2.770 -1.820
N2O Nitrous oxide 1.244 2.998 -1.754
NO2 Nitrogen dioxide 1.166 2.910 -1.745
CH2F2 Methane, difluoro- 1.054 2.761 -1.706
NF3 Nitrogen trifluoride 1.106 2.810 -1.703
HCN Hydrogen cyanide 0.898 2.593 -1.695
CHF3 Methane, trifluoro- 1.127 2.801 -1.674
CH4 Methane 0.817 2.448 -1.631
CH3F Methyl fluoride 0.945 2.540 -1.595
SF6 Sulfur Hexafluoride 2.904 4.490 -1.586
PF5 Phosphorus pentafluoride 2.081 3.650 -1.568
BF3 Borane, trifluoro- 0.927 2.420 -1.493
CO2 Carbon dioxide 1.031 2.507 -1.477
NH3 Ammonia 0.651 2.103 -1.451
CO Carbon monoxide 0.691 1.953 -1.262
NO Nitric oxide 0.548 1.698 -1.150
O2 Oxygen diatomic 0.428 1.562 -1.133
O2 Oxygen diatomic 0.469 1.562 -1.093
H2O Water 0.418 1.501 -1.083
N2 Nitrogen diatomic 0.630 1.710 -1.080
CO Carbon monoxide 0.935 1.953 -1.018
F2 Fluorine diatomic 0.265 1.160 -0.895
N2 Nitrogen diatomic 0.890 1.710 -0.820
HF Hydrogen fluoride 0.177 0.800 -0.624
CaO Calcium monoxide 8.272 2.841 5.431