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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for mPW1PW91/6-311G**

species name calculated experimental difference
NaLi lithium sodium 34.195 39.999 -5.805
PCl3 Phosphorus trichloride 7.762 10.634 -2.871
CS2 Carbon disulfide 6.195 8.749 -2.553
CCl4 Carbon tetrachloride 7.526 10.002 -2.476
HI Hydrogen iodide 3.220 5.453 -2.233
Li Lithium atom 22.222 24.330 -2.108
Cl2 Chlorine diatomic 2.586 4.610 -2.024
Cl2 Chlorine diatomic 2.586 4.610 -2.024
CFCl3 Trichloromonofluoromethane 5.998 7.931 -1.932
CF2Cl2 difluorodichloromethane 4.509 6.370 -1.862
BrCN Cyanogen bromide 3.990 5.824 -1.834
CH3Br methyl bromide 3.832 5.610 -1.778
CF3Cl Methane, chlorotrifluoro- 3.116 4.740 -1.624
CH3SCH3 Dimethyl sulfide 5.955 7.550 -1.595
PF3 Phosphorus trifluoride 2.862 4.414 -1.552
C6H5F Fluorobenzene 8.679 10.200 -1.521
C5H5N Pyridine 7.991 9.493 -1.502
Cl Chlorine atom 0.721 2.180 -1.459
CH3Cl Methyl chloride 3.079 4.416 -1.337
H2S Hydrogen sulfide 2.311 3.631 -1.319
H2S Hydrogen sulfide 2.311 3.631 -1.319
CH2F2 Methane, difluoro- 1.922 3.200 -1.278
PF5 Phosphorus pentafluoride 2.736 3.948 -1.212
HCl Hydrogen chloride 1.316 2.515 -1.199
Ar Argon atom 0.520 1.664 -1.144
SO2 Sulfur dioxide 2.832 3.882 -1.050
C2H2 Acetylene 2.456 3.487 -1.031
C2N2 Cyanogen 3.984 5.015 -1.031
C2N2 Cyanogen 3.984 5.015 -1.031
NO2 Nitrogen dioxide 1.945 2.910 -0.965
CH3OCH3 Dimethyl ether 4.207 5.160 -0.953
CF4 Carbon tetrafluoride 1.888 2.824 -0.937
CH3CH2OH Ethanol 4.200 5.112 -0.913
C2H4 Ethylene 3.277 4.188 -0.911
C6H14 Hexane 10.558 11.447 -0.889
C8H18 Octane 14.043 14.922 -0.879
N2O Nitrous oxide 2.120 2.998 -0.878
N2O Nitrous oxide 2.120 2.998 -0.878
C3H6 Cyclopropane 4.763 5.640 -0.877
SiH4 Silane 3.903 4.777 -0.874
HCOOH Formic acid 2.510 3.319 -0.809
CH2CCH2 allene 4.937 5.690 -0.753
C5H12 Pentane 8.831 9.579 -0.748
H2CO Formaldehyde 2.026 2.770 -0.743
PH3 Phosphine 3.507 4.237 -0.729
PH3 Phosphine 3.507 4.237 -0.729
HCN Hydrogen cyanide 1.883 2.593 -0.710
HCN Hydrogen cyanide 1.883 2.593 -0.710
B Boron atom 2.325 3.030 -0.705
NH3 Ammonia 1.398 2.103 -0.705
NH3 Ammonia 1.398 2.103 -0.705
CH3COCH3 Acetone 5.397 6.096 -0.699
CH3NH2 methyl amine 3.055 3.754 -0.699
CH3NH2 methyl amine 3.055 3.754 -0.699
O2 Oxygen diatomic 0.890 1.562 -0.672
CO2 Carbon dioxide 1.851 2.507 -0.656
C Carbon atom 1.112 1.760 -0.648
H2O Water 0.863 1.501 -0.638
CH3NHCH3 Dimethylamine 4.809 5.447 -0.638
CH3CH2CH2CH3 Butane 7.067 7.688 -0.621
CH3OH Methyl alcohol 2.474 3.081 -0.606
CH3OH Methyl alcohol 2.474 3.081 -0.606
NO Nitric oxide 1.108 1.698 -0.590
NO Nitric oxide 1.108 1.698 -0.590
O2 Oxygen diatomic 0.973 1.562 -0.589
O2 Oxygen diatomic 0.973 1.562 -0.589
CH3F Methyl fluoride 1.955 2.540 -0.585
H Hydrogen atom 0.088 0.667 -0.578
C2H6 Ethane 3.648 4.226 -0.578
CH3CH2CH2CH3 Butane 7.123 7.688 -0.564
O Oxygen atom 0.291 0.802 -0.511
C2H6 Ethane 3.717 4.226 -0.509
CH3CHO Acetaldehyde 3.775 4.278 -0.503
C3H8 Propane 5.424 5.921 -0.498
N Nitrogen atom 0.608 1.100 -0.492
N(CH3)3 Trimethylamine 6.590 7.076 -0.486
CO Carbon monoxide 1.504 1.953 -0.449
CO Carbon monoxide 1.504 1.953 -0.449
CH4 Methane 2.018 2.448 -0.430
CH4 Methane 2.018 2.448 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
F Fluorine atom 0.151 0.557 -0.406
SiF4 Silicon tetrafluoride 2.336 2.697 -0.361
HD Deuterium hydride 0.444 0.791 -0.346
H2 Hydrogen diatomic 0.444 0.787 -0.343
H2 Hydrogen diatomic 0.444 0.787 -0.343
D2 Deuterium diatomic 0.444 0.783 -0.339
CO Carbon monoxide 1.624 1.953 -0.329
H2+ Hydrogen cation 0.331 0.469 -0.138
He Helium atom 0.096 0.208 -0.112
Na Sodium atom 24.716 24.110 0.606
Be Beryllium atom 6.241 5.600 0.641
Be Beryllium atom 6.241 5.600 0.641