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Comparison of polarizabilities for PBEPBEultrafine/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.466    
CSe2 Carbon diselenide 9.453 11.269 -1.816
PBr3 Phosphorus tribromide 12.788 14.380 -1.592
CH2CHCHCH2 1,3-Butadiene 7.343 8.881 -1.537
BeH2 beryllium dihydride 2.924 4.340 -1.416
AsCl3 Arsenous trichloride 10.006 11.370 -1.364
HCCCl Chloroacetylene 4.786 6.070 -1.284
Cl2 Chlorine diatomic 3.417 4.610 -1.193
H2Se Hydrogen selenide 3.701 4.770 -1.069
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.427 8.401 -0.974
O3 Ozone 2.133 3.079 -0.946
P Phosphorus atom 2.685 3.630 -0.945
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.676 6.499 -0.824
H2S Hydrogen sulfide 2.834 3.631 -0.796
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.713 6.499 -0.786
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.239 8.000 -0.761
HCl Hydrogen chloride 1.800 2.515 -0.714
(CH3)3CC(CH3)3 tetramethylbutane 14.908 15.610 -0.702
NO2 Nitrogen dioxide 2.242 2.910 -0.669
SO2 Sulfur dioxide 3.278 3.882 -0.605
CH2ClCH2OH 2-Chloroethanol 6.281 6.880 -0.599
CH3CH2SH ethanethiol 6.789 7.380 -0.591
C2H2 Acetylene 2.917 3.487 -0.570
N2O Nitrous oxide 2.436 2.998 -0.562
N2H4 Hydrazine 2.902 3.460 -0.558
CH3CH2CH2CN Butanenitrile 7.851 8.400 -0.549
C2H4 Ethylene 3.658 4.188 -0.529
CHCCH2CH3 1-Butyne 6.917 7.410 -0.493
SeF6 Selenium hexafluoride 4.845 5.320 -0.474
C2N2 Cyanogen 4.550 5.015 -0.465
C3H4N2 1H-Imidazole 6.645 7.090 -0.445
C10H8 naphthalene 16.972 17.400 -0.427
O2 Oxygen diatomic 1.137 1.562 -0.425
NH2CH2CH2CH3 1-Propanamine 7.285 7.700 -0.415
H2O Water 1.093 1.501 -0.408
NH3 Ammonia 1.697 2.103 -0.405
C3H6 Cyclopropane 5.235 5.640 -0.405
HCN Hydrogen cyanide 2.200 2.593 -0.393
NO Nitric oxide 1.307 1.698 -0.391
C5H8O Cyclopentanone 8.865 9.250 -0.384
H2CO Formaldehyde 2.388 2.770 -0.382
CH3CH2COOH Propanoic Acid 6.586 6.960 -0.374
CHONH2 formamide 3.714 4.080 -0.365
CHONH2 formamide 3.715 4.080 -0.365
F2 Fluorine diatomic 0.806 1.160 -0.355
CH2CHCH3 Propene 5.657 5.990 -0.332
CH3OH Methyl alcohol 2.897 3.210 -0.313
CO2 Carbon dioxide 2.213 2.507 -0.294
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.785 8.049 -0.265
BF3 Borane, trifluoro- 2.162 2.420 -0.258
N2 Nitrogen diatomic 1.463 1.710 -0.247
HF Hydrogen fluoride 0.558 0.800 -0.243
CH3NH2 methyl amine 3.518 3.754 -0.235
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.316 2.540 -0.223
C6H12 hex-1-ene 11.437 11.650 -0.213
PH3 Phosphine 4.047 4.237 -0.190
SiH4 Silane 4.601 4.777 -0.177
H2 Hydrogen diatomic 0.613 0.787 -0.174
C6H15N triethylamine 13.225 13.380 -0.155
CH4 Methane 2.328 2.448 -0.120
C2H6 Ethane 4.113 4.226 -0.113
C4H10O 1-Butanol 8.480 8.570 -0.089
C4H2 Diacetylene 6.738 6.811 -0.073
C2H6 Ethane 4.160 4.226 -0.066
H2+ Hydrogen cation 0.411 0.469 -0.058
C4H8O2 Ethyl acetate 8.606 8.620 -0.014
C6H4Cl2 1,3-dichlorobenzene 13.735 13.729 0.005
C9H20 Nonane 17.436 17.370 0.066
C3H8 Propane 6.019 5.921 0.097
C3H7OC3H7 di-n-propyl ether 12.371 12.219 0.152
C10H22 Decane 19.379 19.100 0.280
C24H12 Coronene 44.696 42.499 2.197
C10H8 Azulene 18.385 15.520 2.865