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Comparison of polarizabilities for BLYP/TZVP

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.511    
K Potassium atom 30.429 43.400 -12.971
SiH3Cl chlorosilane 5.243 9.113 -3.871
ClF3 Chlorine trifluoride 3.759 7.483 -3.725
ClF3 Chlorine trifluoride 4.220 7.483 -3.263
PBr3 Phosphorus tribromide 12.182 14.380 -2.198
CSe2 Carbon diselenide 9.073 11.269 -2.196
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.733 17.886 -2.153
AsCl3 Arsenous trichloride 9.273 11.370 -2.098
CS2 Carbon disulfide 6.762 8.749 -1.987
BCl3 Borane, trichloro- 6.798 8.700 -1.902
Br2 Bromine diatomic 4.541 6.431 -1.890
BeH2 beryllium dihydride 2.473 4.340 -1.868
P Phosphorus atom 1.810 3.630 -1.820
Cl2 Chlorine diatomic 2.800 4.610 -1.811
CH2Br2 dibromomethane 7.000 8.680 -1.680
Cl2CS Thiophosgene 7.906 9.573 -1.666
CH2Cl2 Methylene chloride 5.018 6.659 -1.642
HCCCl Chloroacetylene 4.435 6.070 -1.634
H2Se Hydrogen selenide 3.180 4.770 -1.590
HBr hydrogen bromide 2.100 3.616 -1.516
CCl4 Carbon tetrachloride 8.555 10.002 -1.447
As4 Arsenic tetramer 15.893 17.293 -1.400
CH2CHCHCH2 1,3-Butadiene 7.483 8.881 -1.398
CHCl3 Chloroform 6.767 8.129 -1.363
CH3Br methyl bromide 4.294 5.610 -1.316
H2S Hydrogen sulfide 2.399 3.631 -1.231
BrCN Cyanogen bromide 4.613 5.824 -1.211
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.223 8.401 -1.177
BBr3 Boron tribromide 10.215 11.351 -1.136
HCl Hydrogen chloride 1.388 2.515 -1.127
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.926 8.000 -1.074
AsH3 Arsine 4.399 5.468 -1.069
C2H4S Thiirane 5.902 6.910 -1.008
CH3SCH3 Dimethyl sulfide 6.547 7.550 -1.003
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.497 6.499 -1.003
CH3Cl Methyl chloride 3.425 4.416 -0.991
CF2Cl2 difluorodichloromethane 5.380 6.370 -0.991
OCS Carbonyl sulfide 4.113 5.090 -0.977
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.526 6.499 -0.973
CH3CH2SH ethanethiol 6.503 7.380 -0.877
CF3Br Bromotrifluoromethane 4.778 5.650 -0.872
O3 Ozone 2.271 3.079 -0.808
C2H5Br Ethyl bromide 6.473 7.280 -0.807
CF3Cl Methane, chlorotrifluoro- 3.853 4.650 -0.797
CH2ClCH2OH 2-Chloroethanol 6.084 6.880 -0.796
CH3CH2SH ethanethiol 6.589 7.380 -0.791
C2H2 Acetylene 2.756 3.487 -0.731
CH3SH Methanethiol 4.471 5.186 -0.716
CH3CCH propyne 4.851 5.550 -0.699
(CH3)3CC(CH3)3 tetramethylbutane 14.914 15.610 -0.696
CH2CO Ketene 3.723 4.400 -0.676
SiH4 Silane 4.123 4.777 -0.655
Si2H6 disilane 8.762 9.410 -0.647
N2H4 Hydrazine 2.814 3.460 -0.646
SO2 Sulfur dioxide 3.257 3.882 -0.626
CH3CH2CH2CN Butanenitrile 7.807 8.400 -0.593
CHCCH2CH3 1-Butyne 6.828 7.410 -0.582
NO2 Nitrogen dioxide 2.331 2.910 -0.579
PH3 Phosphine 3.673 4.237 -0.564
C2N2 Cyanogen 4.456 5.015 -0.559
NH3 Ammonia 1.574 2.103 -0.529
C2H4 Ethylene 3.666 4.188 -0.522
N2O Nitrous oxide 2.479 2.998 -0.518
CH2CHCHO Acrolein 5.873 6.379 -0.507
C4H4O Furan 6.731 7.230 -0.499
H2O Water 1.007 1.501 -0.494
N2O4 Dinitrogen tetroxide 6.018 6.495 -0.477
HCN Hydrogen cyanide 2.118 2.593 -0.475
C4H5N Pyrrole 7.469 7.940 -0.470
C2H6O2S Dimethyl sulfone 7.931 8.401 -0.470
CH2F2 Methane, difluoro- 2.299 2.761 -0.462
NH2CH2CH2CH3 1-Propanamine 7.242 7.700 -0.458
H2CO Formaldehyde 2.336 2.770 -0.433
CHF3 Methane, trifluoro- 2.394 2.801 -0.406
CH3OCH3 Dimethyl ether 4.757 5.160 -0.402
B2H6 Diborane 4.714 5.115 -0.402
CH3OH Methyl alcohol 2.809 3.210 -0.401
C2H4O Ethylene oxide 4.035 4.431 -0.395
CH3CH2OH Ethanol 4.719 5.112 -0.393
O2 Oxygen diatomic 1.171 1.562 -0.390
NO Nitric oxide 1.327 1.698 -0.371
CH3CH2COOH Propanoic Acid 6.590 6.960 -0.371
CH3SOCH3 Dimethyl sulfoxide 7.601 7.969 -0.368
CF3CHF2 pentafluoroethane 4.258 4.623 -0.366
NF3 Nitrogen trifluoride 2.446 2.810 -0.363
F2SO Thionyl Fluoride 3.564 3.927 -0.363
BF3 Borane, trifluoro- 2.059 2.420 -0.361
CH3NO2 Methane, nitro- 4.441 4.800 -0.359
CHONH2 formamide 3.731 4.080 -0.348
CHONH2 formamide 3.731 4.080 -0.348
SO3 Sulfur trioxide 3.952 4.297 -0.345
CH2CHCHO Acrolein 6.037 6.379 -0.342
GeF4 Germanium tetrafluoride 3.709 4.050 -0.341
H2 Hydrogen diatomic 0.446 0.787 -0.341
C2H5CN ethyl cyanide 5.901 6.240 -0.339
C6H5CHO benzaldehyde 12.462 12.800 -0.338
C5H8O Cyclopentanone 8.918 9.250 -0.332
CO2 Carbon dioxide 2.178 2.507 -0.329
CH3NH2 methyl amine 3.425 3.754 -0.328
F2 Fluorine diatomic 0.833 1.160 -0.327
CH3F Methyl fluoride 2.227 2.540 -0.313
HCOOH Formic acid 3.007 3.319 -0.312
CH2CHCH3 Propene 5.681 5.990 -0.309
C3H4N2 1H-Imidazole 6.782 7.090 -0.308
C4H10O Methyl propyl ether 8.554 8.860 -0.306
C3H6 Cyclopropane 5.335 5.640 -0.305
HF Hydrogen fluoride 0.502 0.800 -0.298
C4H2 Diacetylene 6.533 6.811 -0.277
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.774 8.049 -0.276
CH3CH2CHO Propanal 6.087 6.350 -0.263
C6H6 Benzene 9.707 9.959 -0.252
C16H10 Pyrene 29.472 29.720 -0.248
CH3CN Acetonitrile 4.037 4.280 -0.243
C2H6 Ethane 3.984 4.226 -0.242
HCOOH Formic acid 3.079 3.319 -0.240
C5H10O 3-Pentanone 9.695 9.930 -0.235
CH4 Methane 2.215 2.448 -0.233
SeF6 Selenium hexafluoride 5.090 5.320 -0.230
SF6 Sulfur Hexafluoride 4.268 4.490 -0.222
N2 Nitrogen diatomic 1.489 1.710 -0.221
CH2CHCH2CH3 1-Butene 7.618 7.830 -0.212
CO Carbon monoxide 1.749 1.953 -0.204
C6H12 hex-1-ene 11.447 11.650 -0.204
C6H15N triethylamine 13.191 13.380 -0.188
CH3CH2CH2CH3 Butane 7.836 8.020 -0.183
CH2CCH2 allene 5.514 5.690 -0.176
CH3COCH3 Acetone 6.100 6.270 -0.170
HCOOC2H5 Ethyl formate 6.729 6.880 -0.151
C2H6 Ethane 4.079 4.226 -0.148
C4H10O 1-Butanol 8.422 8.570 -0.147
H2+ Hydrogen cation 0.336 0.469 -0.133
C3H7OH 1-Propanol 6.541 6.670 -0.129
PF5 Phosphorus pentafluoride 3.527 3.650 -0.123
C6H4Cl2 1,3-dichlorobenzene 13.621 13.729 -0.108
C10H8 naphthalene 17.341 17.400 -0.059
C9H20 Nonane 17.316 17.370 -0.054
C4H8O2 Ethyl acetate 8.585 8.620 -0.035
GeH4 Germane 4.763 4.770 -0.007
C3H6O3 1,3,5-Trioxane 7.025 7.020 0.006
CH3CHO Acetaldehyde 4.296 4.278 0.018
C3H8 Propane 5.966 5.921 0.044
C3H7OC3H7 di-n-propyl ether 12.307 12.219 0.088
C3H7ONO Propyl nitrite 8.639 8.500 0.139
C10H22 Decane 19.239 19.100 0.140
CO Carbon monoxide 2.114 1.953 0.160
C3F6 hexafluoropropene 6.021 5.838 0.183
C3H7OC3H7 di-n-propyl ether 12.418 12.219 0.199
N2 Nitrogen diatomic 2.119 1.710 0.409
C60 Buckminsterfullerene 81.895 79.000 2.895
C24H12 Coronene 45.606 42.499 3.107
C10H8 Azulene 18.855 15.520 3.335
CaO Calcium monoxide 10.612 2.841 7.772