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III.G.11.

Comparison of polarizabilities for mPW1PW91/3-21G*

species name calculated experimental difference
NaLi lithium sodium 35.509 39.999 -4.490
CCl4 Carbon tetrachloride 7.148 10.002 -2.854
C6H5F Fluorobenzene 7.379 10.200 -2.821
C5H5N Pyridine 6.786 9.493 -2.707
CH3SCH3 Dimethyl sulfide 5.247 7.550 -2.303
C6H14 Hexane 9.179 11.447 -2.268
CFCl3 Trichloromonofluoromethane 5.695 7.931 -2.236
CF2Cl2 difluorodichloromethane 4.205 6.370 -2.166
CH3Br methyl bromide 3.561 5.610 -2.049
CF3Cl Methane, chlorotrifluoro- 2.755 4.740 -1.985
C5H12 Pentane 7.656 9.579 -1.922
C2H2 Acetylene 1.872 3.487 -1.615
H2S Hydrogen sulfide 2.024 3.631 -1.606
CH3Cl Methyl chloride 2.818 4.416 -1.598
CH2F2 Methane, difluoro- 1.612 3.200 -1.588
CH3CH2CH2CH3 Butane 6.107 7.688 -1.581
CH2CCH2 allene 4.138 5.690 -1.552
C3H6 Cyclopropane 4.094 5.640 -1.546
CH3CH2CH2CH3 Butane 6.153 7.688 -1.535
CH3OCH3 Dimethyl ether 3.654 5.160 -1.506
C2H4 Ethylene 2.697 4.188 -1.491
CH3COCH3 Acetone 4.611 6.096 -1.485
CH3CH2OH Ethanol 3.633 5.112 -1.480
N(CH3)3 Trimethylamine 5.619 7.076 -1.457
CF4 Carbon tetrafluoride 1.439 2.824 -1.386
CH3NHCH3 Dimethylamine 4.102 5.447 -1.345
HCl Hydrogen chloride 1.185 2.515 -1.330
NO2 Nitrogen dioxide 1.614 2.910 -1.297
HCOOH Formic acid 2.054 3.319 -1.266
C3H8 Propane 4.664 5.921 -1.258
N2O Nitrous oxide 1.745 2.998 -1.253
CH3NH2 methyl amine 2.533 3.754 -1.220
NH3 Ammonia 0.939 2.103 -1.164
C2H6 Ethane 3.130 4.226 -1.097
CH3CHO Acetaldehyde 3.194 4.278 -1.084
H2CO Formaldehyde 1.689 2.770 -1.080
C2H6 Ethane 3.195 4.226 -1.032
CO2 Carbon dioxide 1.526 2.507 -0.982
CH3OH Methyl alcohol 2.122 3.081 -0.959
CH3OH Methyl alcohol 2.123 3.081 -0.958
H2O Water 0.607 1.501 -0.894
CH3F Methyl fluoride 1.681 2.540 -0.858
O2 Oxygen diatomic 0.719 1.562 -0.843
NO Nitric oxide 0.879 1.698 -0.819
SO2 Sulfur dioxide 2.404 3.219 -0.815
O2 Oxygen diatomic 0.798 1.562 -0.764
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.247 1.953 -0.706
N2 Nitrogen diatomic 1.023 1.710 -0.687
N2 Nitrogen diatomic 1.023 1.710 -0.687
CO Carbon monoxide 1.488 1.953 -0.465