III.G.11. |
Comparison of polarizabilities for TPSSh/cc-pCVTZ
species | name | calculated | experimental | difference |
---|---|---|---|---|
ClF3 | Chlorine trifluoride | 3.329 | 7.483 | -4.155 |
ClF3 | Chlorine trifluoride | 3.881 | 7.483 | -3.602 |
SiH3Cl | chlorosilane | 5.637 | 9.113 | -3.477 |
CH2Cl2 | Methylene chloride | 5.322 | 6.659 | -1.337 |
Cl2 | Chlorine diatomic | 3.430 | 4.610 | -1.180 |
CF2Cl2 | difluorodichloromethane | 5.502 | 6.370 | -0.869 |
H2S | Hydrogen sulfide | 2.786 | 3.631 | -0.845 |
H2S | Hydrogen sulfide | 2.787 | 3.631 | -0.843 |
CH3CH2SH | ethanethiol | 6.541 | 7.380 | -0.839 |
CH3CH2SH | ethanethiol | 6.600 | 7.380 | -0.779 |
CF3Cl | Methane, chlorotrifluoro- | 3.874 | 4.650 | -0.776 |
CH3Cl | Methyl chloride | 3.666 | 4.416 | -0.750 |
SO2 | Sulfur dioxide | 3.172 | 3.882 | -0.710 |
Si2H6 | disilane | 8.753 | 9.410 | -0.657 |
SO3 | Sulfur trioxide | 3.665 | 4.297 | -0.632 |
C2H4 | Ethylene | 3.590 | 4.188 | -0.598 |
CH3SH | Methanethiol | 4.678 | 5.186 | -0.508 |
CH2F2 | Methane, difluoro- | 2.265 | 2.761 | -0.495 |
CHF3 | Methane, trifluoro- | 2.320 | 2.801 | -0.481 |
H2CO | Formaldehyde | 2.304 | 2.770 | -0.466 |
HCN | Hydrogen cyanide | 2.160 | 2.593 | -0.433 |
SiH4 | Silane | 4.348 | 4.777 | -0.430 |
H2O | Water | 1.073 | 1.501 | -0.428 |
O2 | Oxygen diatomic | 1.155 | 1.562 | -0.407 |
NO | Nitric oxide | 1.304 | 1.698 | -0.394 |
CO2 | Carbon dioxide | 2.162 | 2.507 | -0.346 |
F2 | Fluorine diatomic | 0.824 | 1.160 | -0.336 |
PF5 | Phosphorus pentafluoride | 3.323 | 3.650 | -0.327 |
CH3F | Methyl fluoride | 2.239 | 2.540 | -0.301 |
CO | Carbon monoxide | 1.695 | 1.953 | -0.258 |
N2 | Nitrogen diatomic | 1.456 | 1.710 | -0.254 |
CaO | Calcium monoxide | 7.359 | 2.841 | 4.518 |