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III.G.11.

Comparison of polarizabilities for PBEPBE/6-31+G**

species name calculated experimental difference
NaLi lithium sodium 32.918 39.999 -7.081
CH3Br methyl bromide 4.623 5.610 -0.987
H2S Hydrogen sulfide 2.685 3.631 -0.946
HCl Hydrogen chloride 1.614 2.515 -0.901
CH3Cl Methyl chloride 3.517 4.416 -0.899
CH3SCH3 Dimethyl sulfide 6.704 7.550 -0.846
CH2F2 Methane, difluoro- 2.458 3.200 -0.742
CCl4 Carbon tetrachloride 9.386 10.002 -0.616
C2H2 Acetylene 2.927 3.487 -0.560
CF2Cl2 difluorodichloromethane 5.916 6.370 -0.455
CF3Cl Methane, chlorotrifluoro- 4.286 4.740 -0.455
C2H4 Ethylene 3.737 4.188 -0.451
C3H6 Cyclopropane 5.191 5.640 -0.449
CH3CH2OH Ethanol 4.671 5.112 -0.441
CH3OCH3 Dimethyl ether 4.725 5.160 -0.435
HD Deuterium hydride 0.379 0.791 -0.412
H2 Hydrogen diatomic 0.379 0.787 -0.408
NH3 Ammonia 1.695 2.103 -0.408
H2O Water 1.095 1.501 -0.406
D2 Deuterium diatomic 0.379 0.783 -0.404
H2CO Formaldehyde 2.371 2.770 -0.399
C2H6 Ethane 3.830 4.226 -0.396
CH4 Methane 2.088 2.448 -0.360
N2O Nitrous oxide 2.651 2.998 -0.346
NO2 Nitrogen dioxide 2.581 2.910 -0.329
C2H6 Ethane 3.898 4.226 -0.328
CFCl3 Trichloromonofluoromethane 7.637 7.931 -0.294
CH3NH2 methyl amine 3.460 3.754 -0.293
CH3F Methyl fluoride 2.249 2.540 -0.291
CH3OH Methyl alcohol 2.818 3.081 -0.263
CH3OH Methyl alcohol 2.818 3.081 -0.262
O2 Oxygen diatomic 1.331 1.562 -0.231
NO Nitric oxide 1.489 1.698 -0.209
CO2 Carbon dioxide 2.311 2.507 -0.197
C5H5N Pyridine 9.305 9.493 -0.188
H2+ Hydrogen cation 0.314 0.469 -0.156
C3H8 Propane 5.776 5.921 -0.146
HCOOH Formic acid 3.203 3.319 -0.116
CO Carbon monoxide 1.837 1.953 -0.116
CH3CH2CH2CH3 Butane 7.578 7.688 -0.110
N2 Nitrogen diatomic 1.603 1.710 -0.107
N2 Nitrogen diatomic 1.603 1.710 -0.107
C5H12 Pentane 9.478 9.579 -0.101
C6H14 Hexane 11.348 11.447 -0.099
CH2CCH2 allene 5.611 5.690 -0.079
CH3CH2CH2CH3 Butane 7.623 7.688 -0.065
CH3NHCH3 Dimethylamine 5.417 5.447 -0.030
CF4 Carbon tetrafluoride 2.798 2.824 -0.026
CH3COCH3 Acetone 6.197 6.096 0.100
CH3CHO Acetaldehyde 4.388 4.278 0.110
CO Carbon monoxide 2.252 1.953 0.299
N(CH3)3 Trimethylamine 7.502 7.076 0.426
SO2 Sulfur dioxide 3.665 3.219 0.447