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Comparison of polarizabilities for mPW1PW91/TZVP

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.902    
ClF3 Chlorine trifluoride 3.278 7.483 -4.206
SiH3Cl chlorosilane 4.987 9.113 -4.126
ClF3 Chlorine trifluoride 3.906 7.483 -3.578
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.490 17.886 -3.396
PBr3 Phosphorus tribromide 11.130 14.380 -3.249
AsCl3 Arsenous trichloride 8.557 11.370 -2.814
K Potassium atom 40.763 43.400 -2.637
CSe2 Carbon diselenide 8.883 11.269 -2.386
BCl3 Borane, trichloro- 6.380 8.700 -2.320
CH2Br2 dibromomethane 6.531 8.680 -2.149
CS2 Carbon disulfide 6.608 8.749 -2.141
Cl2CS Thiophosgene 7.438 9.573 -2.135
CCl4 Carbon tetrachloride 7.903 10.002 -2.099
Br2 Bromine diatomic 4.381 6.431 -2.050
BeH2 beryllium dihydride 2.362 4.340 -1.978
CH2Cl2 Methylene chloride 4.690 6.659 -1.970
C16H10 Pyrene 27.784 29.720 -1.936
Cl2 Chlorine diatomic 2.675 4.610 -1.935
CHCl3 Chloroform 6.273 8.129 -1.856
HCCCl Chloroacetylene 4.231 6.070 -1.838
As4 Arsenic tetramer 15.456 17.293 -1.837
P Phosphorus atom 1.849 3.630 -1.781
CH2CHCHCH2 1,3-Butadiene 7.104 8.881 -1.776
BBr3 Boron tribromide 9.584 11.351 -1.767
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.689 8.401 -1.712
H2Se Hydrogen selenide 3.071 4.770 -1.699
(CH3)3CC(CH3)3 tetramethylbutane 14.036 15.610 -1.574
HBr hydrogen bromide 2.046 3.616 -1.570
CH3Br methyl bromide 4.078 5.610 -1.532
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.499 8.000 -1.501
BrCN Cyanogen bromide 4.368 5.824 -1.455
CF2Cl2 difluorodichloromethane 4.966 6.370 -1.404
CH3SCH3 Dimethyl sulfide 6.163 7.550 -1.387
C60 Buckminsterfullerene 77.621 79.000 -1.379
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.127 6.499 -1.372
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.162 6.499 -1.337
H2S Hydrogen sulfide 2.307 3.631 -1.324
C2H4S Thiirane 5.606 6.910 -1.304
CH3CH2SH ethanethiol 6.139 7.380 -1.240
CF3Br Bromotrifluoromethane 4.412 5.650 -1.238
AsH3 Arsine 4.262 5.468 -1.206
CH2ClCH2OH 2-Chloroethanol 5.683 6.880 -1.198
C2H5Br Ethyl bromide 6.085 7.280 -1.195
N2O4 Dinitrogen tetroxide 5.300 6.495 -1.195
C2H6O2S Dimethyl sulfone 7.221 8.401 -1.180
CH3CH2SH ethanethiol 6.202 7.380 -1.177
CH3Cl Methyl chloride 3.242 4.416 -1.174
HCl Hydrogen chloride 1.341 2.515 -1.174
C6H15N triethylamine 12.217 13.380 -1.162
C9H20 Nonane 16.231 17.370 -1.139
OCS Carbonyl sulfide 3.957 5.090 -1.133
CF3Cl Methane, chlorotrifluoro- 3.539 4.650 -1.111
C6H5CHO benzaldehyde 11.715 12.800 -1.085
C10H22 Decane 18.027 19.100 -1.073
CH3CH2CH2CN Butanenitrile 7.342 8.400 -1.058
Si2H6 disilane 8.359 9.410 -1.050
CH3SOCH3 Dimethyl sulfoxide 6.961 7.969 -1.008
SeF6 Selenium hexafluoride 4.343 5.320 -0.977
CHCCH2CH3 1-Butyne 6.434 7.410 -0.976
C10H8 naphthalene 16.431 17.400 -0.969
CH3CCH propyne 4.601 5.550 -0.949
CH3SH Methanethiol 4.240 5.186 -0.946
NH2CH2CH2CH3 1-Propanamine 6.766 7.700 -0.934
O3 Ozone 2.162 3.079 -0.917
C4H10O Methyl propyl ether 7.961 8.860 -0.899
C5H8O Cyclopentanone 8.352 9.250 -0.898
C6H4Cl2 1,3-dichlorobenzene 12.845 13.729 -0.884
C5H10O 3-Pentanone 9.052 9.930 -0.877
CH2CHCHO Acrolein 5.510 6.379 -0.869
C6H12 hex-1-ene 10.790 11.650 -0.861
CH3CH2COOH Propanoic Acid 6.113 6.960 -0.847
CH2CO Ketene 3.553 4.400 -0.847
C4H4O Furan 6.386 7.230 -0.844
N2H4 Hydrazine 2.619 3.460 -0.841
C2H2 Acetylene 2.646 3.487 -0.841
C4H5N Pyrrole 7.106 7.940 -0.833
C2N2 Cyanogen 4.190 5.015 -0.825
SO2 Sulfur dioxide 3.067 3.882 -0.815
SiH4 Silane 3.964 4.777 -0.813
SF6 Sulfur Hexafluoride 3.680 4.490 -0.810
GeF4 Germanium tetrafluoride 3.257 4.050 -0.793
C3H7OC3H7 di-n-propyl ether 11.462 12.219 -0.758
CF3CHF2 pentafluoroethane 3.876 4.623 -0.747
CH3OCH3 Dimethyl ether 4.421 5.160 -0.739
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.316 8.049 -0.733
PH3 Phosphine 3.525 4.237 -0.712
CH3CH2OH Ethanol 4.401 5.112 -0.711
C3H4N2 1H-Imidazole 6.385 7.090 -0.705
C4H10O 1-Butanol 7.870 8.570 -0.700
F2SO Thionyl Fluoride 3.228 3.927 -0.699
C6H6 Benzene 9.269 9.959 -0.691
NO2 Nitrogen dioxide 2.222 2.910 -0.688
SO3 Sulfur trioxide 3.612 4.297 -0.685
CH2CHCHO Acrolein 5.696 6.379 -0.683
C2H5CN ethyl cyanide 5.560 6.240 -0.680
NF3 Nitrogen trifluoride 2.136 2.810 -0.673
CH3CH2CHO Propanal 5.677 6.350 -0.672
C4H8O2 Ethyl acetate 7.948 8.620 -0.672
C3H7ONO Propyl nitrite 7.829 8.500 -0.671
CHONH2 formamide 3.413 4.080 -0.666
CHONH2 formamide 3.413 4.080 -0.666
C4H2 Diacetylene 6.145 6.811 -0.666
C3H7OC3H7 di-n-propyl ether 11.555 12.219 -0.665
C2H4 Ethylene 3.524 4.188 -0.664
C2H4O Ethylene oxide 3.774 4.431 -0.656
CH3NO2 Methane, nitro- 4.145 4.800 -0.654
HCOOC2H5 Ethyl formate 6.229 6.880 -0.651
CH3CH2CH2CH3 Butane 7.371 8.020 -0.648
N2O Nitrous oxide 2.356 2.998 -0.642
CH2F2 Methane, difluoro- 2.124 2.761 -0.636
NH3 Ammonia 1.472 2.103 -0.631
CH2CHCH2CH3 1-Butene 7.209 7.830 -0.621
CHF3 Methane, trifluoro- 2.184 2.801 -0.617
C3H6 Cyclopropane 5.044 5.640 -0.596
CH3COCH3 Acetone 5.678 6.270 -0.591
CH3OH Methyl alcohol 2.622 3.210 -0.588
H2CO Formaldehyde 2.184 2.770 -0.585
B2H6 Diborane 4.532 5.115 -0.583
CH2CHCH3 Propene 5.407 5.990 -0.582
HCN Hydrogen cyanide 2.015 2.593 -0.578
H2O Water 0.932 1.501 -0.569
HCOOH Formic acid 2.761 3.319 -0.558
C3H7OH 1-Propanol 6.114 6.670 -0.555
BF3 Borane, trifluoro- 1.868 2.420 -0.552
CH3NH2 methyl amine 3.209 3.754 -0.545
C3H6O3 1,3,5-Trioxane 6.478 7.020 -0.541
O2 Oxygen diatomic 1.045 1.562 -0.517
PF5 Phosphorus pentafluoride 3.140 3.650 -0.510
HCOOH Formic acid 2.810 3.319 -0.509
C2H6 Ethane 3.763 4.226 -0.463
CH3CN Acetonitrile 3.817 4.280 -0.462
CO2 Carbon dioxide 2.046 2.507 -0.461
CH3F Methyl fluoride 2.089 2.540 -0.451
NO Nitric oxide 1.269 1.698 -0.430
O2 Oxygen diatomic 1.135 1.562 -0.427
CH2CCH2 allene 5.279 5.690 -0.411
C2H6 Ethane 3.849 4.226 -0.378
F2 Fluorine diatomic 0.791 1.160 -0.369
H2 Hydrogen diatomic 0.434 0.787 -0.353
CH4 Methane 2.097 2.448 -0.351
C3F6 hexafluoropropene 5.491 5.838 -0.348
HF Hydrogen fluoride 0.468 0.800 -0.332
C3H8 Propane 5.617 5.921 -0.304
CO Carbon monoxide 1.655 1.953 -0.299
CH3CHO Acetaldehyde 3.991 4.278 -0.287
N2 Nitrogen diatomic 1.426 1.710 -0.284
GeH4 Germane 4.577 4.770 -0.193
H2+ Hydrogen cation 0.325 0.469 -0.145
CO Carbon monoxide 1.823 1.953 -0.130
C24H12 Coronene 42.642 42.499 0.142
N2 Nitrogen diatomic 2.474 1.710 0.764
C10H8 Azulene 18.052 15.520 2.532
CaO Calcium monoxide 12.853 2.841 10.012