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Comparison of polarizabilities for PBEPBEultrafine/TZVP

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.396    
AsCl3 Arsenous trichloride 9.017 11.370 -2.353
CSe2 Carbon diselenide 9.002 11.269 -2.268
Cl2 Chlorine diatomic 2.711 4.610 -1.899
P Phosphorus atom 1.835 3.630 -1.795
HCCCl Chloroacetylene 4.397 6.070 -1.672
H2Se Hydrogen selenide 3.159 4.770 -1.611
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.107 8.401 -1.294
H2S Hydrogen sulfide 2.375 3.631 -1.256
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.822 8.000 -1.178
HCl Hydrogen chloride 1.372 2.515 -1.143
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.422 6.499 -1.078
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.463 6.499 -1.037
CH2ClCH2OH 2-Chloroethanol 6.001 6.880 -0.879
CH3CH2SH ethanethiol 6.512 7.380 -0.867
O3 Ozone 2.223 3.079 -0.857
(CH3)3CC(CH3)3 tetramethylbutane 14.844 15.610 -0.766
C2H2 Acetylene 2.728 3.487 -0.758
N2H4 Hydrazine 2.776 3.460 -0.685
SO2 Sulfur dioxide 3.222 3.882 -0.661
CH3CH2CH2CN Butanenitrile 7.758 8.400 -0.642
CHCCH2CH3 1-Butyne 6.780 7.410 -0.630
NO2 Nitrogen dioxide 2.297 2.910 -0.613
SiH4 Silane 4.168 4.777 -0.609
C2N2 Cyanogen 4.418 5.015 -0.597
PH3 Phosphine 3.654 4.237 -0.582
C2H4 Ethylene 3.635 4.188 -0.553
NH3 Ammonia 1.556 2.103 -0.546
N2O Nitrous oxide 2.452 2.998 -0.546
H2O Water 0.992 1.501 -0.509
NH2CH2CH2CH3 1-Propanamine 7.193 7.700 -0.507
HCN Hydrogen cyanide 2.098 2.593 -0.495
H2CO Formaldehyde 2.320 2.770 -0.450
O2 Oxygen diatomic 1.153 1.562 -0.409
SeF6 Selenium hexafluoride 4.913 5.320 -0.407
C5H8O Cyclopentanone 8.851 9.250 -0.399
NO Nitric oxide 1.313 1.698 -0.385
C3H4N2 1H-Imidazole 6.709 7.090 -0.381
BF3 Borane, trifluoro- 2.049 2.420 -0.371
CH3NH2 methyl amine 3.396 3.754 -0.357
C3H6 Cyclopropane 5.284 5.640 -0.356
CO2 Carbon dioxide 2.156 2.507 -0.351
F2 Fluorine diatomic 0.810 1.160 -0.350
CH2CHCH3 Propene 5.645 5.990 -0.344
C4H2 Diacetylene 6.471 6.811 -0.340
H2 Hydrogen diatomic 0.449 0.787 -0.339
CH3F Methyl fluoride 2.214 2.540 -0.326
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.723 8.049 -0.326
HF Hydrogen fluoride 0.496 0.800 -0.305
C6H12 hex-1-ene 11.378 11.650 -0.272
C6H4Cl2 1,3-dichlorobenzene 13.462 13.729 -0.267
CH4 Methane 2.198 2.448 -0.250
N2 Nitrogen diatomic 1.477 1.710 -0.233
C10H8 naphthalene 17.167 17.400 -0.233
CO Carbon monoxide 1.734 1.953 -0.219
C2H6 Ethane 4.046 4.226 -0.180
C9H20 Nonane 17.220 17.370 -0.150
H2+ Hydrogen cation 0.332 0.469 -0.137
C4H8O2 Ethyl acetate 8.509 8.620 -0.111
C3H8 Propane 5.927 5.921 0.005
C10H22 Decane 19.133 19.100 0.033
C10H8 Azulene 18.660 15.520 3.140