National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for PBEPBE/Sadlej_pVTZ

species name calculated experimental difference
NaLi lithium sodium 32.708 39.999 -7.292
Li Lithium atom 20.936 24.330 -3.394
Na Sodium atom 24.035 24.110 -0.075
NO2 Nitrogen dioxide 2.902 2.910 -0.009
N2O Nitrous oxide 3.008 2.998 0.010
F Fluorine atom 0.610 0.557 0.053
O Oxygen atom 0.867 0.802 0.065
H2CO Formaldehyde 2.840 2.770 0.070
CO Carbon monoxide 2.024 1.953 0.071
O2 Oxygen diatomic 1.638 1.562 0.076
H2 Hydrogen diatomic 0.864 0.787 0.077
H2O Water 1.587 1.501 0.086
C3H6 Cyclopropane 5.742 5.640 0.102
CH2F2 Methane, difluoro- 2.863 2.761 0.102
N2 Nitrogen diatomic 1.824 1.710 0.114
H Hydrogen atom 0.783 0.667 0.116
H Hydrogen atom 0.783 0.667 0.116
NO Nitric oxide 1.814 1.698 0.116
N Nitrogen atom 1.228 1.100 0.128
C2H4 Ethylene 4.316 4.188 0.128
Cl Chlorine atom 2.316 2.180 0.136
F2 Fluorine diatomic 1.315 1.160 0.155
C2H2 Acetylene 3.645 3.487 0.158
Cl2 Chlorine diatomic 4.777 4.610 0.167
CH3F Methyl fluoride 2.723 2.540 0.183
CO2 Carbon dioxide 2.692 2.507 0.185
CH3OH Methyl alcohol 3.412 3.210 0.203
S Sulfur atom 3.109 2.900 0.209
CH3Cl Methyl chloride 4.626 4.416 0.210
NH3 Ammonia 2.316 2.103 0.213
CH4 Methane 2.664 2.448 0.216
HCl Hydrogen chloride 2.740 2.515 0.225
C Carbon atom 1.987 1.760 0.227
CH3SCH3 Dimethyl sulfide 7.791 7.550 0.241
SO2 Sulfur dioxide 4.126 3.882 0.243
H2S Hydrogen sulfide 3.887 3.631 0.256
CH3CH2OH Ethanol 5.372 5.112 0.259
CH3OCH3 Dimethyl ether 5.446 5.160 0.286
CF4 Carbon tetrafluoride 3.117 2.824 0.293
HCOOH Formic acid 3.620 3.319 0.301
C2H6 Ethane 4.559 4.226 0.333
C5H5N Pyridine 9.844 9.493 0.351
CF3Cl Methane, chlorotrifluoro- 5.045 4.650 0.395
CH3NH2 methyl amine 4.151 3.754 0.397
Mg Magnesium atom 11.014 10.600 0.414
CH3CH2CH2CH3 Butane 8.449 8.020 0.429
CH3COCH3 Acetone 6.765 6.270 0.496
C6H5F Fluorobenzene 10.722 10.200 0.522
C5H12 Pentane 10.415 9.879 0.536
C3H8 Propane 6.498 5.921 0.576
CH3CHO Acetaldehyde 4.905 4.278 0.627
CH2CCH2 allene 6.336 5.690 0.646
Be Beryllium atom 6.249 5.600 0.649
CF2Cl2 difluorodichloromethane 7.052 6.370 0.682
CH3NHCH3 Dimethylamine 6.195 5.447 0.748
C6H14 Hexane 12.403 11.630 0.773
CFCl3 Trichloromonofluoromethane 9.071 8.249 0.821
CCl4 Carbon tetrachloride 11.062 10.002 1.060
N(CH3)3 Trimethylamine 8.317 7.076 1.241
K Potassium atom 48.013 43.400 4.613