National Institute of Standards and Technology
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 PBEPBE/cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 33.077 39.999 -6.922
Li Lithium atom 21.109 24.330 -3.221
CS2 Carbon disulfide 6.030 8.749 -2.719
CCl4 Carbon tetrachloride 7.654 10.002 -2.348
Br2 Bromine diatomic 4.178 6.431 -2.254
Cl2 Chlorine diatomic 2.661 4.610 -1.949
Cl2 Chlorine diatomic 2.661 4.610 -1.949
BrCN Cyanogen bromide 4.003 5.824 -1.821
CFCl3 Trichloromonofluoromethane 6.120 7.931 -1.811
CH3Br methyl bromide 3.826 5.610 -1.784
CF2Cl2 difluorodichloromethane 4.628 6.370 -1.743
HBr hydrogen bromide 1.941 3.616 -1.675
CH3SCH3 Dimethyl sulfide 6.004 7.550 -1.546
CF3Cl Methane, chlorotrifluoro- 3.215 4.740 -1.525
C5H5N Pyridine 8.113 9.493 -1.380
H2S Hydrogen sulfide 2.270 3.631 -1.361
H2S Hydrogen sulfide 2.270 3.631 -1.361
CH3Cl Methyl chloride 3.118 4.416 -1.298
HCl Hydrogen chloride 1.307 2.515 -1.208
CH2F2 Methane, difluoro- 2.003 3.200 -1.197
SO2 Sulfur dioxide 2.820 3.882 -1.062
C2H2 Acetylene 2.430 3.487 -1.057
NO2 Nitrogen dioxide 1.883 2.910 -1.027
C2N2 Cyanogen 4.020 5.015 -0.995
C2N2 Cyanogen 4.020 5.015 -0.995
C2H4 Ethylene 3.259 4.188 -0.929
N2O Nitrous oxide 2.083 2.998 -0.914
N2O Nitrous oxide 2.083 2.998 -0.914
CF4 Carbon tetrafluoride 1.949 2.824 -0.875
C3H6 Cyclopropane 4.782 5.640 -0.858
PF5 Phosphorus pentafluoride 3.091 3.948 -0.856
CH3CH2OH Ethanol 4.301 5.112 -0.811
CH3OCH3 Dimethyl ether 4.368 5.160 -0.791
CH2CCH2 allene 4.938 5.690 -0.752
HCOOH Formic acid 2.584 3.319 -0.736
NH3 Ammonia 1.378 2.103 -0.725
NH3 Ammonia 1.378 2.103 -0.725
HCN Hydrogen cyanide 1.875 2.593 -0.718
HCN Hydrogen cyanide 1.875 2.593 -0.718
PH3 Phosphine 3.551 4.237 -0.686
PH3 Phosphine 3.551 4.237 -0.686
H2CO Formaldehyde 2.086 2.770 -0.683
C7H16 heptane 12.606 13.288 -0.682
H2O Water 0.827 1.501 -0.674
CH3NH2 methyl amine 3.098 3.754 -0.656
CH3NH2 methyl amine 3.098 3.754 -0.656
O2 Oxygen diatomic 0.916 1.562 -0.646
O2 Oxygen diatomic 0.916 1.562 -0.646
C6H14 Hexane 10.806 11.447 -0.641
CO2 Carbon dioxide 1.870 2.507 -0.637
NO Nitric oxide 1.067 1.698 -0.631
NO Nitric oxide 1.067 1.698 -0.631
SiH4 Silane 4.162 4.777 -0.615
CH3COCH3 Acetone 5.528 6.096 -0.568
C5H12 Pentane 9.018 9.579 -0.561
CH3OH Methyl alcohol 2.531 3.081 -0.550
C2H6 Ethane 3.677 4.226 -0.550
CH3OH Methyl alcohol 2.531 3.081 -0.550
CH3F Methyl fluoride 2.016 2.540 -0.524
CH3NHCH3 Dimethylamine 4.945 5.447 -0.503
C8H18 Octane 14.420 14.922 -0.502
CH3CH2CH2CH3 Butane 7.192 7.688 -0.495
CO Carbon monoxide 1.466 1.953 -0.487
CO Carbon monoxide 1.466 1.953 -0.487
C2H6 Ethane 3.749 4.226 -0.477
N2 Nitrogen diatomic 1.239 1.710 -0.471
N2 Nitrogen diatomic 1.239 1.710 -0.471
CH3CH2CH2CH3 Butane 7.251 7.688 -0.437
CH4 Methane 2.024 2.448 -0.424
CH4 Methane 2.024 2.448 -0.424
C3H8 Propane 5.499 5.921 -0.422
CH3CHO Acetaldehyde 3.880 4.278 -0.398
HD Deuterium hydride 0.458 0.791 -0.332
H2 Hydrogen diatomic 0.458 0.787 -0.329
H2 Hydrogen diatomic 0.458 0.787 -0.329
D2 Deuterium diatomic 0.458 0.783 -0.325
Ne Neon atom 0.073 0.381 -0.308
Na Sodium atom 23.814 24.110 -0.296
CO Carbon monoxide 1.674 1.953 -0.279
H2+ Hydrogen cation 0.349 0.469 -0.120
SiF4 Silicon tetrafluoride 2.774 2.697 0.077
Be Beryllium atom 6.194 5.600 0.594
Be Beryllium atom 6.194 5.600 0.594