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Comparison of polarizabilities for M06-2X/TZVP

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.227    
PBr3 Phosphorus tribromide 11.001 14.380 -3.379
AsCl3 Arsenous trichloride 8.529 11.370 -2.842
C16H10 Pyrene 27.230 29.720 -2.490
CSe2 Carbon diselenide 8.940 11.269 -2.329
CH2CHCHCH2 1,3-Butadiene 6.972 8.881 -1.908
Cl2 Chlorine diatomic 2.725 4.610 -1.885
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.684 8.401 -1.716
(CH3)3CC(CH3)3 tetramethylbutane 13.901 15.610 -1.709
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.511 8.000 -1.490
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.129 6.499 -1.371
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.153 6.499 -1.346
C6H15N triethylamine 12.040 13.380 -1.340
H2S Hydrogen sulfide 2.317 3.631 -1.313
C9H20 Nonane 16.099 17.370 -1.271
SeF6 Selenium hexafluoride 4.113 5.320 -1.207
CH2ClCH2OH 2-Chloroethanol 5.684 6.880 -1.196
CH3CH2SH ethanethiol 6.206 7.380 -1.174
HCl Hydrogen chloride 1.358 2.515 -1.157
C5H8O Cyclopentanone 8.263 9.250 -0.987
C6H12 hex-1-ene 10.683 11.650 -0.967
C6H4Cl2 1,3-dichlorobenzene 12.816 13.729 -0.913
SiH4 Silane 3.867 4.777 -0.911
C2N2 Cyanogen 4.106 5.015 -0.909
CH3CH2COOH Propanoic Acid 6.054 6.960 -0.906
C3H7OC3H7 di-n-propyl ether 11.319 12.219 -0.900
C3H7ONO Propyl nitrite 7.651 8.500 -0.849
SO2 Sulfur dioxide 3.037 3.882 -0.845
C2H2 Acetylene 2.645 3.487 -0.842
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.246 8.049 -0.803
C4H2 Diacetylene 6.011 6.811 -0.800
C3H7OC3H7 di-n-propyl ether 11.433 12.219 -0.786
C4H8O2 Ethyl acetate 7.842 8.620 -0.778
C4H10O 1-Butanol 7.797 8.570 -0.772
CHONH2 formamide 3.360 4.080 -0.719
CHONH2 formamide 3.363 4.080 -0.717
C2H4 Ethylene 3.495 4.188 -0.692
NO2 Nitrogen dioxide 2.241 2.910 -0.669
N2O Nitrous oxide 2.358 2.998 -0.640
CH2CHCH3 Propene 5.354 5.990 -0.636
NH3 Ammonia 1.468 2.103 -0.635
H2CO Formaldehyde 2.142 2.770 -0.627
C3H6 Cyclopropane 5.019 5.640 -0.621
CH3OH Methyl alcohol 2.591 3.210 -0.619
BF3 Borane, trifluoro- 1.814 2.420 -0.606
HCN Hydrogen cyanide 2.010 2.593 -0.583
CH3NH2 methyl amine 3.181 3.754 -0.572
H2O Water 0.930 1.501 -0.571
O2 Oxygen diatomic 1.049 1.562 -0.512
C2H6 Ethane 3.724 4.226 -0.502
CH3F Methyl fluoride 2.060 2.540 -0.480
CO2 Carbon dioxide 2.044 2.507 -0.463
NO Nitric oxide 1.270 1.698 -0.428
C2H6 Ethane 3.802 4.226 -0.424
O2 Oxygen diatomic 1.138 1.562 -0.424
F2 Fluorine diatomic 0.791 1.160 -0.369
H2 Hydrogen diatomic 0.422 0.787 -0.365
CH4 Methane 2.086 2.448 -0.362
HF Hydrogen fluoride 0.468 0.800 -0.333
CO Carbon monoxide 1.646 1.953 -0.307
N2 Nitrogen diatomic 1.429 1.710 -0.281
CO Carbon monoxide 1.770 1.953 -0.183
H2+ Hydrogen cation 0.384 0.469 -0.086
C10H8 Azulene 17.979 15.520 2.459