return to home page

III.G.11.

Comparison of polarizabilities for LSDA/cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 31.366 39.999 -8.633
CCl4 Carbon tetrachloride 7.455 10.002 -2.547
CFCl3 Trichloromonofluoromethane 5.958 7.931 -1.973
CF2Cl2 difluorodichloromethane 4.501 6.370 -1.870
CH3Br methyl bromide 3.766 5.610 -1.844
CF3Cl Methane, chlorotrifluoro- 3.127 4.740 -1.614
CH3SCH3 Dimethyl sulfide 5.970 7.550 -1.580
C6H5F Fluorobenzene 8.731 10.200 -1.469
C5H5N Pyridine 8.026 9.493 -1.468
H2S Hydrogen sulfide 2.275 3.631 -1.356
CH3Cl Methyl chloride 3.093 4.416 -1.323
HCl Hydrogen chloride 1.303 2.515 -1.212
CH2F2 Methane, difluoro- 1.989 3.200 -1.211
C2H2 Acetylene 2.420 3.487 -1.066
NO2 Nitrogen dioxide 1.844 2.910 -1.066
N2O Nitrous oxide 2.058 2.998 -0.940
CF4 Carbon tetrafluoride 1.889 2.824 -0.936
C2H4 Ethylene 3.255 4.188 -0.933
C3H6 Cyclopropane 4.760 5.640 -0.880
CH3CH2OH Ethanol 4.310 5.112 -0.802
CH3OCH3 Dimethyl ether 4.385 5.160 -0.775
CH2CCH2 allene 4.920 5.690 -0.770
HCOOH Formic acid 2.564 3.319 -0.756
NH3 Ammonia 1.351 2.103 -0.752
H2O Water 0.810 1.501 -0.691
H2CO Formaldehyde 2.092 2.770 -0.678
O2 Oxygen diatomic 0.893 1.562 -0.669
CO2 Carbon dioxide 1.841 2.507 -0.666
CH3NH2 methyl amine 3.092 3.754 -0.661
NO Nitric oxide 1.053 1.698 -0.645
C6H14 Hexane 10.831 11.447 -0.616
CH3COCH3 Acetone 5.504 6.096 -0.593
CH3OH Methyl alcohol 2.531 3.081 -0.549
CH3OH Methyl alcohol 2.532 3.081 -0.549
C2H6 Ethane 3.682 4.226 -0.544
C5H12 Pentane 9.045 9.579 -0.534
CH3F Methyl fluoride 2.020 2.540 -0.520
CO Carbon monoxide 1.461 1.953 -0.492
N2 Nitrogen diatomic 1.232 1.710 -0.478
CH3NHCH3 Dimethylamine 4.975 5.447 -0.472
CH3CH2CH2CH3 Butane 7.223 7.688 -0.465
C2H6 Ethane 3.763 4.226 -0.463
SO2 Sulfur dioxide 2.763 3.219 -0.456
CH4 Methane 2.038 2.448 -0.410
CH3CH2CH2CH3 Butane 7.279 7.688 -0.409
C3H8 Propane 5.524 5.921 -0.397
CH3CHO Acetaldehyde 3.885 4.278 -0.394
HD Deuterium hydride 0.478 0.791 -0.313
H2 Hydrogen diatomic 0.478 0.787 -0.309
D2 Deuterium diatomic 0.478 0.783 -0.305
N(CH3)3 Trimethylamine 6.842 7.076 -0.234
H2+ Hydrogen cation 0.367 0.469 -0.103
Be Beryllium atom 6.286 5.600 0.686
Be Beryllium atom 6.286 5.600 0.686