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III.G.11.

Comparison of polarizabilities for TPSSh/cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 35.410 39.999 -4.589
CCl4 Carbon tetrachloride 8.812 10.002 -1.190
CH3Br methyl bromide 4.546 5.610 -1.064
CH3SCH3 Dimethyl sulfide 6.601 7.550 -0.949
CH2F2 Methane, difluoro- 2.263 3.200 -0.937
CF2Cl2 difluorodichloromethane 5.458 6.370 -0.913
CF3Cl Methane, chlorotrifluoro- 3.846 4.740 -0.894
H2S Hydrogen sulfide 2.770 3.631 -0.860
C5H5N Pyridine 8.643 9.493 -0.850
CFCl3 Trichloromonofluoromethane 7.122 7.931 -0.809
C6H5F Fluorobenzene 9.394 10.200 -0.806
CH3Cl Methyl chloride 3.648 4.416 -0.768
HCl Hydrogen chloride 1.770 2.515 -0.745
NO2 Nitrogen dioxide 2.220 2.910 -0.691
C2H2 Acetylene 2.877 3.487 -0.610
N2O Nitrous oxide 2.396 2.998 -0.601
C2H4 Ethylene 3.592 4.188 -0.596
C3H6 Cyclopropane 5.104 5.640 -0.536
CH3CH2OH Ethanol 4.616 5.112 -0.497
O2 Oxygen diatomic 1.066 1.562 -0.496
CH3OCH3 Dimethyl ether 4.675 5.160 -0.485
CF4 Carbon tetrafluoride 2.354 2.824 -0.471
H2CO Formaldehyde 2.302 2.770 -0.468
NH3 Ammonia 1.662 2.103 -0.441
HCOOH Formic acid 2.883 3.319 -0.436
H2O Water 1.071 1.501 -0.430
O2 Oxygen diatomic 1.139 1.562 -0.423
NO Nitric oxide 1.294 1.698 -0.404
CO2 Carbon dioxide 2.158 2.507 -0.349
CH3NH2 methyl amine 3.420 3.754 -0.334
CH2CCH2 allene 5.373 5.690 -0.317
CH3F Methyl fluoride 2.239 2.540 -0.301
CH3OH Methyl alcohol 2.807 3.081 -0.274
N2 Nitrogen diatomic 1.443 1.710 -0.267
CO Carbon monoxide 1.693 1.953 -0.261
C2H6 Ethane 4.001 4.226 -0.225
CH3COCH3 Acetone 5.879 6.096 -0.217
HD Deuterium hydride 0.574 0.791 -0.217
H2 Hydrogen diatomic 0.575 0.787 -0.212
D2 Deuterium diatomic 0.574 0.783 -0.209
CH4 Methane 2.261 2.448 -0.187
C2H6 Ethane 4.040 4.226 -0.186
C6H14 Hexane 11.276 11.447 -0.171
CH3NHCH3 Dimethylamine 5.291 5.447 -0.156
C5H12 Pentane 9.438 9.579 -0.140
CH3CH2CH2CH3 Butane 7.558 7.688 -0.130
CH3CHO Acetaldehyde 4.150 4.278 -0.129
C3H8 Propane 5.828 5.921 -0.093
H2+ Hydrogen cation 0.406 0.469 -0.063
CH3CH2CH2CH3 Butane 7.626 7.688 -0.062
CO Carbon monoxide 1.933 1.953 -0.020
SO2 Sulfur dioxide 3.200 3.219 -0.019
N(CH3)3 Trimethylamine 7.188 7.076 0.112
CH3COCH3 Acetone 6.225 6.096 0.129