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Comparison of polarizabilities for HSEh1PBE/6-31G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.921    
C60 Buckminsterfullerene 67.940 79.000 -11.060
C16H10 Pyrene 24.642 29.720 -5.078
SiH3Cl chlorosilane 4.529 9.113 -4.584
ClF3 Chlorine trifluoride 3.314 7.483 -4.170
BBr3 Boron tribromide 7.222 11.351 -4.129
PBr3 Phosphorus tribromide 10.269 14.380 -4.111
C24H12 Coronene 38.416 42.499 -4.083
CSe2 Carbon diselenide 7.233 11.269 -4.036
CH2Br2 dibromomethane 4.906 8.680 -3.774
ClF3 Chlorine trifluoride 3.733 7.483 -3.750
(CH3)3CC(CH3)3 tetramethylbutane 12.338 15.610 -3.272
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.670 17.886 -3.216
GeCl4 Germanium Tetrachloride 9.278 12.490 -3.212
C10H8 naphthalene 14.252 17.400 -3.148
BCl3 Borane, trichloro- 5.558 8.700 -3.142
Br2 Bromine diatomic 3.313 6.431 -3.119
C10H22 Decane 15.998 19.100 -3.102
CH3CHBrCH3 i-propyl bromide 6.565 9.600 -3.035
C9H20 Nonane 14.388 17.370 -2.982
CH2CHCHCH2 1,3-Butadiene 5.948 8.881 -2.933
CCl3CHO trichloroacetaldehyde 7.568 10.500 -2.932
CCl4 Carbon tetrachloride 7.123 10.002 -2.880
Cl2CS Thiophosgene 6.746 9.573 -2.827
AsCl3 Arsenous trichloride 8.578 11.370 -2.792
CS2 Carbon disulfide 5.986 8.749 -2.763
C6H4Cl2 1,3-dichlorobenzene 11.000 13.729 -2.729
HCCCl Chloroacetylene 3.385 6.070 -2.684
C6H15N triethylamine 10.698 13.380 -2.682
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.738 8.401 -2.663
C6H5CHO benzaldehyde 10.163 12.800 -2.637
CHCl3 Chloroform 5.552 8.129 -2.578
CH2Cl2 Methylene chloride 4.082 6.659 -2.577
CH3CH2CH2Br n-propyl bromide 6.529 9.070 -2.541
BrCN Cyanogen bromide 3.321 5.824 -2.503
CH3Br methyl bromide 3.134 5.610 -2.476
C2H5Br Ethyl bromide 4.878 7.280 -2.402
HBr hydrogen bromide 1.218 3.616 -2.397
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.606 8.000 -2.395
H2Se Hydrogen selenide 2.414 4.770 -2.356
CF3Br Bromotrifluoromethane 3.304 5.650 -2.346
C6H12 hex-1-ene 9.390 11.650 -2.260
C6H6 Benzene 7.849 9.959 -2.110
C4H5N Pyrrole 5.835 7.940 -2.105
BeH2 beryllium dihydride 2.244 4.340 -2.096
CF2Cl2 difluorodichloromethane 4.277 6.370 -2.094
Cl2 Chlorine diatomic 2.543 4.610 -2.067
C3H7OC3H7 di-n-propyl ether 10.154 12.219 -2.065
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.438 6.499 -2.061
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.455 6.499 -2.044
C5H10O 3-Pentanone 7.932 9.930 -1.998
CH3SCH3 Dimethyl sulfide 5.571 7.550 -1.979
CH2ClCH2OH 2-Chloroethanol 4.918 6.880 -1.962
C3H7OC3H7 di-n-propyl ether 10.259 12.219 -1.960
CH2CHCH2CH2CH3 1-pentene 7.696 9.650 -1.954
CHCCH2CH3 1-Butyne 5.471 7.410 -1.939
C4H4O Furan 5.304 7.230 -1.925
P Phosphorus atom 1.726 3.630 -1.904
CH3CH2CH2CN Butanenitrile 6.497 8.400 -1.903
NH2CH2CH2CH3 1-Propanamine 5.800 7.700 -1.899
CH3CH2SH ethanethiol 5.494 7.380 -1.886
C2H4S Thiirane 5.025 6.910 -1.885
Si2H6 disilane 7.542 9.410 -1.868
CH3CH2SH ethanethiol 5.514 7.380 -1.865
C5H8O Cyclopentanone 7.414 9.250 -1.836
C4H10O Methyl propyl ether 7.035 8.860 -1.825
AsH3 Arsine 3.649 5.468 -1.819
C3H4N2 1H-Imidazole 5.316 7.090 -1.774
N2O4 Dinitrogen tetroxide 4.736 6.495 -1.759
C4H2 Diacetylene 5.071 6.811 -1.740
CF3Cl Methane, chlorotrifluoro- 2.927 4.650 -1.723
CH3CCH propyne 3.845 5.550 -1.705
CH2CHCHO Acrolein 4.696 6.379 -1.683
C4H10O 1-Butanol 6.913 8.570 -1.657
CH2CHCH2CH3 1-Butene 6.179 7.830 -1.651
CH3CH2COOH Propanoic Acid 5.311 6.960 -1.649
CH3Cl Methyl chloride 2.796 4.416 -1.620
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.446 8.049 -1.603
C4H8O2 Ethyl acetate 7.024 8.620 -1.596
CH3CH2CH2CH3 Butane 6.454 8.020 -1.566
OCS Carbonyl sulfide 3.532 5.090 -1.558
H2S Hydrogen sulfide 2.086 3.631 -1.545
CH2CHCHO Acrolein 4.871 6.379 -1.509
HCl Hydrogen chloride 1.010 2.515 -1.504
C3H7ONO Propyl nitrite 7.000 8.500 -1.500
N2H4 Hydrazine 1.971 3.460 -1.489
CH3SOCH3 Dimethyl sulfoxide 6.482 7.969 -1.488
CH2CO Ketene 2.951 4.400 -1.448
CF3CHF2 pentafluoroethane 3.176 4.623 -1.448
C2H2 Acetylene 2.051 3.487 -1.436
CH3CH2CHO Propanal 4.915 6.350 -1.435
CH2CHCH3 Propene 4.567 5.990 -1.423
HCOOC2H5 Ethyl formate 5.477 6.880 -1.403
As4 Arsenic tetramer 15.937 17.293 -1.356
CH3COCH3 Acetone 4.922 6.270 -1.348
C2H5CN ethyl cyanide 4.893 6.240 -1.347
CH3SH Methanethiol 3.842 5.186 -1.345
C3H6O3 1,3,5-Trioxane 5.681 7.020 -1.339
SiH4 Silane 3.441 4.777 -1.337
C3H7OH 1-Propanol 5.336 6.670 -1.333
C3H6 Cyclopropane 4.308 5.640 -1.332
C2H4 Ethylene 2.881 4.188 -1.307
CH3OCH3 Dimethyl ether 3.863 5.160 -1.297
CH3CH2OH Ethanol 3.817 5.112 -1.295
GeF4 Germanium tetrafluoride 2.773 4.050 -1.277
CHONH2 formamide 2.804 4.080 -1.275
CHONH2 formamide 2.804 4.080 -1.275
CH2CCH2 allene 4.417 5.690 -1.273
C2N2 Cyanogen 3.762 5.015 -1.253
C2H6O2S Dimethyl sulfone 7.161 8.401 -1.239
O3 Ozone 1.841 3.079 -1.238
C3F6 hexafluoropropene 4.615 5.838 -1.223
CH3NO2 Methane, nitro- 3.585 4.800 -1.214
SeF6 Selenium hexafluoride 4.153 5.320 -1.167
NH3 Ammonia 0.969 2.103 -1.134
PH3 Phosphine 3.113 4.237 -1.124
C2H4O Ethylene oxide 3.331 4.431 -1.099
CH3NH2 methyl amine 2.665 3.754 -1.088
GeH4 Germane 3.686 4.770 -1.084
CHF3 Methane, trifluoro- 1.747 2.801 -1.054
NO2 Nitrogen dioxide 1.876 2.910 -1.035
N2 Nitrogen diatomic 0.677 1.710 -1.033
C3H8 Propane 4.898 5.921 -1.023
HCOOH Formic acid 2.312 3.319 -1.008
CH2F2 Methane, difluoro- 1.753 2.761 -1.007
CH3OH Methyl alcohol 2.239 3.210 -0.971
C2H6 Ethane 3.271 4.226 -0.955
CH3CN Acetonitrile 3.327 4.280 -0.952
HCOOH Formic acid 2.367 3.319 -0.952
B2H6 Diborane 4.164 5.115 -0.952
N2O Nitrous oxide 2.047 2.998 -0.951
NF3 Nitrogen trifluoride 1.864 2.810 -0.946
BF3 Borane, trifluoro- 1.477 2.420 -0.943
H2CO Formaldehyde 1.851 2.770 -0.918
HCN Hydrogen cyanide 1.686 2.593 -0.907
C2H6 Ethane 3.352 4.226 -0.874
H2O Water 0.656 1.501 -0.845
CH3CHO Acetaldehyde 3.434 4.278 -0.844
SO2 Sulfur dioxide 3.099 3.882 -0.783
CH3F Methyl fluoride 1.774 2.540 -0.766
O2 Oxygen diatomic 0.828 1.562 -0.734
CO2 Carbon dioxide 1.781 2.507 -0.727
NO Nitric oxide 1.040 1.698 -0.659
CH4 Methane 1.796 2.448 -0.652
O2 Oxygen diatomic 0.923 1.562 -0.639
F2SO Thionyl Fluoride 3.318 3.927 -0.609
CO Carbon monoxide 1.378 1.953 -0.575
F2 Fluorine diatomic 0.596 1.160 -0.565
HF Hydrogen fluoride 0.284 0.800 -0.517
N2 Nitrogen diatomic 1.202 1.710 -0.508
PF5 Phosphorus pentafluoride 3.182 3.650 -0.468
CO Carbon monoxide 1.585 1.953 -0.368
SF6 Sulfur Hexafluoride 4.273 4.490 -0.217
SO3 Sulfur trioxide 4.131 4.297 -0.166
C10H8 Azulene 15.731 15.520 0.211
K Potassium atom 48.679 43.400 5.279
CaO Calcium monoxide 15.499 2.841 12.658