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Comparison of polarizabilities for HSEh1PBE/3-21G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.495    
C16H10 Pyrene 23.466 29.720 -6.254
C24H12 Coronene 36.772 42.499 -5.728
PBr3 Phosphorus tribromide 10.042 14.380 -4.338
C10H8 naphthalene 13.492 17.400 -3.907
(CH3)3CC(CH3)3 tetramethylbutane 11.740 15.610 -3.870
C10H22 Decane 15.366 19.100 -3.734
C9H20 Nonane 13.811 17.370 -3.559
GeCl4 Germanium Tetrachloride 9.178 12.490 -3.312
CH2CHCHCH2 1,3-Butadiene 5.575 8.881 -3.306
CSe2 Carbon diselenide 7.970 11.269 -3.300
AsCl3 Arsenous trichloride 8.146 11.370 -3.224
C6H15N triethylamine 10.178 13.380 -3.202
CCl3CHO trichloroacetaldehyde 7.389 10.500 -3.112
C6H4Cl2 1,3-dichlorobenzene 10.737 13.729 -2.993
CH3CHBrCH3 i-propyl bromide 6.708 9.600 -2.892
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.613 8.401 -2.787
C6H12 hex-1-ene 8.950 11.650 -2.700
HCCCl Chloroacetylene 3.387 6.070 -2.683
C3H7OC3H7 di-n-propyl ether 9.705 12.219 -2.514
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.587 8.000 -2.413
C3H7OC3H7 di-n-propyl ether 9.827 12.219 -2.393
CH2CHCH2CH2CH3 1-pentene 7.296 9.650 -2.353
CH3CH2CH2Br n-propyl bromide 6.731 9.070 -2.339
CH3CH2CH2CN Butanenitrile 6.114 8.400 -2.286
CHCCH2CH3 1-Butyne 5.167 7.410 -2.242
C5H8O Cyclopentanone 7.042 9.250 -2.208
C3H4N2 1H-Imidazole 4.888 7.090 -2.202
NH2CH2CH2CH3 1-Propanamine 5.519 7.700 -2.181
CH3CH2SH ethanethiol 5.209 7.380 -2.171
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.343 6.499 -2.156
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.365 6.499 -2.134
C4H2 Diacetylene 4.712 6.811 -2.098
SeF6 Selenium hexafluoride 3.248 5.320 -2.072
CH2ClCH2OH 2-Chloroethanol 4.827 6.880 -2.053
BeH2 beryllium dihydride 2.288 4.340 -2.052
Cl2 Chlorine diatomic 2.571 4.610 -2.039
CH3CH2COOH Propanoic Acid 4.948 6.960 -2.012
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.054 8.049 -1.995
C4H8O2 Ethyl acetate 6.627 8.620 -1.993
C4H10O 1-Butanol 6.610 8.570 -1.959
P Phosphorus atom 1.694 3.630 -1.936
H2Se Hydrogen selenide 2.842 4.770 -1.928
C3H7ONO Propyl nitrite 6.595 8.500 -1.905
CH2CHCH3 Propene 4.316 5.990 -1.673
C2N2 Cyanogen 3.363 5.015 -1.652
C2H2 Acetylene 1.875 3.487 -1.611
H2S Hydrogen sulfide 2.025 3.631 -1.605
N2H4 Hydrazine 1.884 3.460 -1.576
CHONH2 formamide 2.509 4.080 -1.571
CHONH2 formamide 2.509 4.080 -1.571
C3H6 Cyclopropane 4.094 5.640 -1.546
Xe Xenon atom 2.467 4.005 -1.539
SiH4 Silane 3.253 4.777 -1.525
C2H4 Ethylene 2.700 4.188 -1.487
SO2 Sulfur dioxide 2.407 3.882 -1.475
O3 Ozone 1.643 3.079 -1.436
HCl Hydrogen chloride 1.186 2.515 -1.328
NO2 Nitrogen dioxide 1.610 2.910 -1.301
PH3 Phosphine 2.956 4.237 -1.281
N2O Nitrous oxide 1.743 2.998 -1.255
C3H8 Propane 4.668 5.921 -1.253
CH3NH2 methyl amine 2.542 3.754 -1.212
NH3 Ammonia 0.944 2.103 -1.159
C2H6 Ethane 3.132 4.226 -1.095
BF3 Borane, trifluoro- 1.326 2.420 -1.094
CH3OH Methyl alcohol 2.130 3.210 -1.080
HCN Hydrogen cyanide 1.514 2.593 -1.079
H2CO Formaldehyde 1.693 2.770 -1.077
C2H6 Ethane 3.196 4.226 -1.030
CO2 Carbon dioxide 1.526 2.507 -0.981
H2O Water 0.612 1.501 -0.889
CH3F Methyl fluoride 1.687 2.540 -0.853
O2 Oxygen diatomic 0.718 1.562 -0.844
NO Nitric oxide 0.878 1.698 -0.820
O2 Oxygen diatomic 0.796 1.562 -0.766
CH4 Methane 1.709 2.448 -0.739
CO Carbon monoxide 1.247 1.953 -0.706
N2 Nitrogen diatomic 1.023 1.710 -0.687
F2 Fluorine diatomic 0.484 1.160 -0.676
C10H8 Azulene 14.927 15.520 -0.593
HF Hydrogen fluoride 0.254 0.800 -0.546
CO Carbon monoxide 1.486 1.953 -0.467