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 |