National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.11.

Comparison of polarizabilities for LSDA/cc-pV(T+d)Z

species name calculated experimental difference
NaLi lithium sodium 31.231 39.999 -8.769
BeH2 beryllium dihydride 2.956 4.340 -1.384
S Sulfur atom 1.857 2.900 -1.043
O3 Ozone 2.078 3.079 -1.001
H2S Hydrogen sulfide 2.837 3.631 -0.794
C6H5F Fluorobenzene 9.482 10.200 -0.718
NO2 Nitrogen dioxide 2.206 2.910 -0.704
CH2CO Ketene 3.695 4.400 -0.704
HCl Hydrogen chloride 1.813 2.515 -0.701
NF3 Nitrogen trifluoride 2.191 2.810 -0.619
N2O Nitrous oxide 2.411 2.998 -0.587
C2N2 Cyanogen 4.494 5.015 -0.521
C5H12 Propane, 2,2-dimethyl- 9.733 10.240 -0.507
C6H12 hex-1-ene 11.181 11.650 -0.469
O2 Oxygen diatomic 1.113 1.562 -0.449
C4H4O2 2-Oxetanone, 4-methylene- 7.573 8.000 -0.427
NH3 Ammonia 1.683 2.103 -0.420
H2O Water 1.084 1.501 -0.417
NO Nitric oxide 1.294 1.698 -0.404
F2 Fluorine diatomic 0.775 1.160 -0.385
CH3CF3 Ethane, 1,1,1-trifluoro- 4.078 4.400 -0.322
BF3 Borane, trifluoro- 2.122 2.420 -0.298
C5H10 2-Pentene, (E)- 9.553 9.839 -0.287
CHOCHCHCH3 2-Butenal 8.224 8.500 -0.276
N2 Nitrogen diatomic 1.458 1.710 -0.252
HF Hydrogen fluoride 0.552 0.800 -0.248
CH3CCCH3 2-Butyne 7.233 7.480 -0.247
CH2CCH2 allene 5.448 5.690 -0.242
CO Carbon monoxide 1.728 1.953 -0.225
CH3F Methyl fluoride 2.318 2.540 -0.222
FCN Cyanogen fluoride 2.353 2.550 -0.197
PH3 Phosphine 4.073 4.237 -0.163
HD Deuterium hydride 0.638 0.791 -0.152
H2 Hydrogen diatomic 0.638 0.787 -0.149
D2 Deuterium diatomic 0.638 0.783 -0.145
C6H10 1-Hexyne 10.775 10.900 -0.126
C4H2 Diacetylene 6.688 6.811 -0.122
CH3CHCHCH3 2-Butene, (E)- 7.767 7.880 -0.114
C4H5N (E)-2-Butenenitrile 8.097 8.201 -0.104
SiH4 Silane 4.680 4.777 -0.098
C4H10O 2-Butanol, (.+/-.)- 8.474 8.570 -0.096
C5H12O Propane, 1-ethoxy- 10.608 10.680 -0.072
H2+ Hydrogen cation 0.437 0.469 -0.032
C5H9N Propanenitrile, 2,2-dimethyl- 9.566 9.591 -0.025
MgO magnesium oxide 6.845 1.750 5.095