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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 B3PW91/6-31+G**

species name calculated experimental difference
NaLi lithium sodium 34.177 39.999 -5.823
Li Lithium atom 21.468 24.330 -2.862
Cl2 Chlorine diatomic 3.108 4.610 -1.502
Br2 Bromine diatomic 5.264 6.431 -1.167
CH3Br methyl bromide 4.444 5.610 -1.166
BrCN Cyanogen bromide 4.714 5.824 -1.110
HBr hydrogen bromide 2.523 3.616 -1.093
H2S Hydrogen sulfide 2.580 3.631 -1.051
Ar Argon atom 0.763 1.664 -0.902
PH3 Phosphine 3.435 4.237 -0.801
C7H16 heptane 12.531 13.288 -0.756
C6H14 Hexane 10.763 11.447 -0.684
H Hydrogen atom 0.039 0.667 -0.627
C8H18 Octane 14.309 14.922 -0.613
C5H5N Pyridine 8.890 9.493 -0.604
C2N2 Cyanogen 4.415 5.015 -0.599
C2H6 Ethane 3.677 4.226 -0.550
NH3 Ammonia 1.580 2.103 -0.523
C6H5F Fluorobenzene 9.679 10.200 -0.521
HCN Hydrogen cyanide 2.101 2.593 -0.492
H2O Water 1.014 1.501 -0.487
CH3CH2CH2CH3 Butane 7.206 7.688 -0.482
CH3NH2 methyl amine 3.278 3.754 -0.475
CH3NH2 methyl amine 3.278 3.754 -0.475
N2O Nitrous oxide 2.533 2.998 -0.464
C Carbon atom 1.302 1.760 -0.458
CH4 Methane 2.018 2.448 -0.430
B Boron atom 2.600 3.030 -0.430
HD Deuterium hydride 0.377 0.791 -0.414
CH3OH Methyl alcohol 2.668 3.081 -0.413
H2 Hydrogen diatomic 0.377 0.787 -0.411
D2 Deuterium diatomic 0.377 0.783 -0.406
N Nitrogen atom 0.757 1.100 -0.343
O2 Oxygen diatomic 1.220 1.562 -0.342
PF5 Phosphorus pentafluoride 3.608 3.948 -0.340
O Oxygen atom 0.473 0.802 -0.329
CH3COCH3 Acetone 5.797 6.096 -0.299
NO Nitric oxide 1.413 1.698 -0.286
O2 Oxygen diatomic 1.285 1.562 -0.277
F Fluorine atom 0.340 0.557 -0.217
CO Carbon monoxide 1.739 1.953 -0.214
N2 Nitrogen diatomic 1.531 1.710 -0.179
CH3CHO Acetaldehyde 4.100 4.278 -0.178
H2+ Hydrogen cation 0.310 0.469 -0.160
He Helium atom 0.058 0.208 -0.151
Ne Neon atom 0.264 0.381 -0.117
Ne Neon atom 0.264 0.381 -0.117
CO Carbon monoxide 2.035 1.953 0.082
Na Sodium atom 24.259 24.110 0.149
Be Beryllium atom 6.337 5.600 0.737
Be Beryllium atom 6.337 5.600 0.737