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III.G.11.

Comparison of polarizabilities for HF/aug-cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 36.493 39.999 -3.507
CH2F2 Methane, difluoro- 2.319 3.200 -0.881
C6H14 Hexane 10.791 11.447 -0.656
CH3SCH3 Dimethyl sulfide 6.951 7.550 -0.599
CH3OCH3 Dimethyl ether 4.561 5.160 -0.599
CH3CH2OH Ethanol 4.540 5.112 -0.573
C3H6 Cyclopropane 5.091 5.640 -0.549
CF3Cl Methane, chlorotrifluoro- 4.197 4.740 -0.544
C5H12 Pentane 9.073 9.579 -0.506
C5H5N Pyridine 9.013 9.493 -0.480
C6H5F Fluorobenzene 9.761 10.200 -0.439
HCOOH Formic acid 2.895 3.319 -0.424
CF4 Carbon tetrafluoride 2.425 2.824 -0.400
NO2 Nitrogen dioxide 2.526 2.910 -0.384
N2O Nitrous oxide 2.614 2.998 -0.384
CH3COCH3 Acetone 5.714 6.096 -0.382
CH3CH2CH2CH3 Butane 7.306 7.688 -0.382
CH3Br methyl bromide 5.249 5.610 -0.361
H2CO Formaldehyde 2.410 2.770 -0.360
H2CO Formaldehyde 2.410 2.770 -0.360
CF2Cl2 difluorodichloromethane 6.045 6.370 -0.326
CH3CH2CH2CH3 Butane 7.371 7.688 -0.317
H2O Water 1.220 1.501 -0.282
CCl4 Carbon tetrachloride 9.728 10.002 -0.274
CH3Cl Methyl chloride 4.167 4.416 -0.249
CH3NH2 methyl amine 3.507 3.754 -0.247
CO2 Carbon dioxide 2.261 2.507 -0.246
CH3NHCH3 Dimethylamine 5.204 5.447 -0.244
C3H8 Propane 5.681 5.921 -0.241
CH3F Methyl fluoride 2.302 2.540 -0.238
C2H6 Ethane 3.995 4.226 -0.231
NH3 Ammonia 1.873 2.103 -0.229
CH3OH Methyl alcohol 2.857 3.081 -0.224
CH3OH Methyl alcohol 2.857 3.081 -0.223
C2H6 Ethane 4.009 4.226 -0.218
CH3CHO Acetaldehyde 4.098 4.278 -0.180
CO Carbon monoxide 1.791 1.953 -0.162
N(CH3)3 Trimethylamine 6.920 7.076 -0.155
O2 Oxygen diatomic 1.409 1.562 -0.153
H2S Hydrogen sulfide 3.486 3.631 -0.144
C2H4 Ethylene 4.047 4.188 -0.141
NO Nitric oxide 1.558 1.698 -0.141
C2H2 Acetylene 3.352 3.487 -0.135
Cl Chlorine atom 2.057 2.180 -0.123
O Oxygen atom 0.682 0.802 -0.120
Ar Argon atom 1.547 1.664 -0.117
CH4 Methane 2.348 2.448 -0.100
F Fluorine atom 0.461 0.557 -0.096
HCl Hydrogen chloride 2.430 2.515 -0.085
N2 Nitrogen diatomic 1.650 1.710 -0.060
N2 Nitrogen diatomic 1.650 1.710 -0.060
H2+ Hydrogen cation 0.422 0.469 -0.047
N Nitrogen atom 1.054 1.100 -0.046
O2 Oxygen diatomic 1.526 1.562 -0.036
CFCl3 Trichloromonofluoromethane 7.895 7.931 -0.036
HD Deuterium hydride 0.767 0.791 -0.023
H2 Hydrogen diatomic 0.767 0.787 -0.020
D2 Deuterium diatomic 0.767 0.783 -0.016
H Hydrogen atom 0.663 0.667 -0.004
C Carbon atom 1.767 1.760 0.007
CO Carbon monoxide 2.067 1.953 0.114
SO2 Sulfur dioxide 3.379 3.219 0.161
B Boron atom 3.282 3.030 0.252
CH2CCH2 allene 5.958 5.690 0.268