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Comparison of polarizabilities for B3LYPultrafine/TZVP

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.301    
AsCl3 Arsenous trichloride 8.811 11.370 -2.559
CSe2 Carbon diselenide 8.972 11.269 -2.298
Cl2 Chlorine diatomic 2.749 4.610 -1.861
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.849 8.401 -1.551
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.651 8.000 -1.350
(CH3)3CC(CH3)3 tetramethylbutane 14.289 15.610 -1.321
H2S Hydrogen sulfide 2.347 3.631 -1.284
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.246 6.499 -1.254
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.279 6.499 -1.220
HCl Hydrogen chloride 1.362 2.515 -1.153
CH2ClCH2OH 2-Chloroethanol 5.814 6.880 -1.066
CH3CH2SH ethanethiol 6.337 7.380 -1.042
C9H20 Nonane 16.553 17.370 -0.818
C2H2 Acetylene 2.692 3.487 -0.795
SiH4 Silane 3.987 4.777 -0.790
SeF6 Selenium hexafluoride 4.541 5.320 -0.778
SO2 Sulfur dioxide 3.121 3.882 -0.761
C2N2 Cyanogen 4.267 5.015 -0.748
C5H8O Cyclopentanone 8.520 9.250 -0.730
C6H12 hex-1-ene 10.987 11.650 -0.663
NO2 Nitrogen dioxide 2.264 2.910 -0.647
C6H4Cl2 1,3-dichlorobenzene 13.084 13.729 -0.645
C2H4 Ethylene 3.579 4.188 -0.609
NH3 Ammonia 1.502 2.103 -0.600
N2O Nitrous oxide 2.398 2.998 -0.600
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.454 8.049 -0.596
H2O Water 0.955 1.501 -0.546
HCN Hydrogen cyanide 2.052 2.593 -0.541
C4H2 Diacetylene 6.270 6.811 -0.540
H2CO Formaldehyde 2.231 2.770 -0.539
BF3 Borane, trifluoro- 1.912 2.420 -0.508
C3H6 Cyclopropane 5.147 5.640 -0.493
CH2CHCH3 Propene 5.498 5.990 -0.492
C4H8O2 Ethyl acetate 8.128 8.620 -0.492
CH3NH2 methyl amine 3.276 3.754 -0.477
CO2 Carbon dioxide 2.086 2.507 -0.421
O2 Oxygen diatomic 1.150 1.562 -0.412
CH3F Methyl fluoride 2.131 2.540 -0.409
NO Nitric oxide 1.290 1.698 -0.408
H2 Hydrogen diatomic 0.439 0.787 -0.349
F2 Fluorine diatomic 0.813 1.160 -0.347
HF Hydrogen fluoride 0.479 0.800 -0.321
CH4 Methane 2.143 2.448 -0.305
C2H6 Ethane 3.931 4.226 -0.295
CO Carbon monoxide 1.689 1.953 -0.264
N2 Nitrogen diatomic 1.449 1.710 -0.261
H2+ Hydrogen cation 0.331 0.469 -0.139
C10H8 Azulene 18.326 15.520 2.806