National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for MP2/cc-pCVDZ

species name calculated experimental difference
Li Lithium atom -103.772 24.330 -128.102
Cl2 Chlorine diatomic 2.601 4.610 -2.009
Cl2 Chlorine diatomic 2.601 4.610 -2.009
BeH2 beryllium dihydride 2.403 4.340 -1.938
H2S Hydrogen sulfide 2.174 3.631 -1.456
H2S Hydrogen sulfide 2.175 3.631 -1.455
CH3Cl Methyl chloride 3.009 4.416 -1.406
Si2H6 disilane 8.039 9.410 -1.371
HCl Hydrogen chloride 1.257 2.515 -1.258
CH3SH Methanethiol 3.934 5.186 -1.253
C2H4 Ethylene 3.097 4.188 -1.091
CH2CCH2 allene 4.650 5.690 -1.040
SiH4 Silane 3.830 4.777 -0.948
PH3 Phosphine 3.368 4.237 -0.869
O2 Oxygen diatomic 0.709 1.562 -0.852
O2 Oxygen diatomic 0.709 1.562 -0.852
NO Nitric oxide 0.859 1.698 -0.839
NO Nitric oxide 0.860 1.698 -0.838
H2CO Formaldehyde 1.960 2.770 -0.810
NH3 Ammonia 1.295 2.103 -0.808
HCN Hydrogen cyanide 1.805 2.593 -0.788
H2O Water 0.775 1.501 -0.726
H2O Water 0.775 1.501 -0.726
C2H6 Ethane 3.594 4.226 -0.632
F2 Fluorine diatomic 0.567 1.160 -0.594
F2 Fluorine diatomic 0.567 1.160 -0.594
CO2 Carbon dioxide 1.919 2.507 -0.588
CO2 Carbon dioxide 1.919 2.507 -0.588
N2 Nitrogen diatomic 1.211 1.710 -0.499
N2 Nitrogen diatomic 1.211 1.710 -0.499
CH4 Methane 1.950 2.448 -0.498
CO Carbon monoxide 1.470 1.953 -0.484
CO Carbon monoxide 1.470 1.953 -0.484
HF Hydrogen fluoride 0.365 0.800 -0.435
Be Beryllium atom 6.034 5.600 0.434