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Comparison of polarizabilities for PBE1PBE/TZVP

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.947    
PBr3 Phosphorus tribromide 11.130 14.380 -3.250
AsCl3 Arsenous trichloride 8.552 11.370 -2.818
CSe2 Carbon diselenide 8.910 11.269 -2.360
BeH2 beryllium dihydride 2.381 4.340 -1.959
Cl2 Chlorine diatomic 2.670 4.610 -1.940
C16H10 Pyrene 27.866 29.720 -1.854
HCCCl Chloroacetylene 4.247 6.070 -1.823
P Phosphorus atom 1.848 3.630 -1.782
CH2CHCHCH2 1,3-Butadiene 7.132 8.881 -1.748
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.701 8.401 -1.699
H2Se Hydrogen selenide 3.087 4.770 -1.683
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.520 8.000 -1.481
(CH3)3CC(CH3)3 tetramethylbutane 14.132 15.610 -1.477
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.148 6.499 -1.352
H2S Hydrogen sulfide 2.316 3.631 -1.314
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.186 6.499 -1.313
CH2ClCH2OH 2-Chloroethanol 5.705 6.880 -1.175
HCl Hydrogen chloride 1.343 2.515 -1.172
CH3CH2SH ethanethiol 6.235 7.380 -1.145
C6H15N triethylamine 12.314 13.380 -1.066
C9H20 Nonane 16.346 17.370 -1.024
CH3CH2CH2CN Butanenitrile 7.387 8.400 -1.013
SeF6 Selenium hexafluoride 4.345 5.320 -0.975
C10H22 Decane 18.153 19.100 -0.946
CHCCH2CH3 1-Butyne 6.474 7.410 -0.936
O3 Ozone 2.162 3.079 -0.917
C10H8 naphthalene 16.485 17.400 -0.915
NH2CH2CH2CH3 1-Propanamine 6.814 7.700 -0.886
C6H4Cl2 1,3-dichlorobenzene 12.874 13.729 -0.855
C5H8O Cyclopentanone 8.402 9.250 -0.848
N2H4 Hydrazine 2.626 3.460 -0.834
C2H2 Acetylene 2.659 3.487 -0.828
CH3CH2COOH Propanoic Acid 6.147 6.960 -0.813
SO2 Sulfur dioxide 3.072 3.882 -0.810
C2N2 Cyanogen 4.205 5.015 -0.809
C6H12 hex-1-ene 10.857 11.650 -0.793
SiH4 Silane 4.003 4.777 -0.774
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.361 8.049 -0.689
PH3 Phosphine 3.548 4.237 -0.689
NO2 Nitrogen dioxide 2.225 2.910 -0.685
C3H4N2 1H-Imidazole 6.407 7.090 -0.682
C3H7OC3H7 di-n-propyl ether 11.548 12.219 -0.671
CHONH2 formamide 3.432 4.080 -0.648
CHONH2 formamide 3.432 4.080 -0.648
C2H4 Ethylene 3.541 4.188 -0.647
C4H10O 1-Butanol 7.925 8.570 -0.644
N2O Nitrous oxide 2.362 2.998 -0.636
C4H2 Diacetylene 6.175 6.811 -0.635
C3H7ONO Propyl nitrite 7.867 8.500 -0.633
NH3 Ammonia 1.478 2.103 -0.624
C4H8O2 Ethyl acetate 7.996 8.620 -0.624
C3H7OC3H7 di-n-propyl ether 11.640 12.219 -0.580
H2CO Formaldehyde 2.199 2.770 -0.571
CH3OH Methyl alcohol 2.639 3.210 -0.570
HCN Hydrogen cyanide 2.025 2.593 -0.568
H2O Water 0.935 1.501 -0.566
C3H6 Cyclopropane 5.077 5.640 -0.563
CH2CHCH3 Propene 5.439 5.990 -0.551
BF3 Borane, trifluoro- 1.877 2.420 -0.543
CH3NH2 methyl amine 3.229 3.754 -0.525
O2 Oxygen diatomic 1.046 1.562 -0.515
CO2 Carbon dioxide 2.053 2.507 -0.454
CH3F Methyl fluoride 2.104 2.540 -0.436
C2H6 Ethane 3.792 4.226 -0.435
O2 Oxygen diatomic 1.136 1.562 -0.426
NO Nitric oxide 1.273 1.698 -0.426
F2 Fluorine diatomic 0.790 1.160 -0.370
H2 Hydrogen diatomic 0.438 0.787 -0.349
C2H6 Ethane 3.879 4.226 -0.347
CH4 Methane 2.116 2.448 -0.332
HF Hydrogen fluoride 0.469 0.800 -0.331
CO Carbon monoxide 1.665 1.953 -0.289
N2 Nitrogen diatomic 1.431 1.710 -0.279
C3H8 Propane 5.662 5.921 -0.260
H2+ Hydrogen cation 0.325 0.469 -0.144
C24H12 Coronene 42.762 42.499 0.263
C10H8 Azulene 18.103 15.520 2.583