National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.11.

Comparison of polarizabilities for B2PLYP/6-31+G**

species name calculated experimental difference
Cl2 Chlorine diatomic 3.183 4.610 -1.427
H2S Hydrogen sulfide 2.584 3.631 -1.046
PH3 Phosphine 3.401 4.237 -0.835
C2N2 Cyanogen 4.417 5.015 -0.597
NH3 Ammonia 1.590 2.103 -0.512
CH3NH2 methyl amine 3.262 3.754 -0.492
H2O Water 1.025 1.501 -0.476
CH4 Methane 1.990 2.448 -0.458
CH3OH Methyl alcohol 2.655 3.081 -0.426
H2 Hydrogen diatomic 0.367 0.787 -0.420
N2O Nitrous oxide 2.624 2.998 -0.374
N Nitrogen atom 0.734 1.100 -0.366
NO Nitric oxide 1.429 1.698 -0.269
O2 Oxygen diatomic 1.294 1.562 -0.268
CO Carbon monoxide 1.764 1.953 -0.189
Be Beryllium atom 6.206 5.600 0.606