Table 5. Correlation Coefficients between the Experimental Tm Values and Computed Propertiesa.
| Cxy (Carnelley’s rule) | 0.76 |
|---|---|
| –Eelec | 0.37 |
| –(Eelec-EHB) | 0.44 |
| –E_tot | 0.46 |
| –(E_tot-EHB) | 0.64 |
| T_fit(Eelec, CXY) | 0.807 |
| T_fit(Eelec-EHB, CXY) | 0.870 |
| T_fit(E_tot, CXY) | 0.887 |
| T_fit(E_tot-Ehb, CXY) | 0.873 |
| T_fit(E_tot, Ehb, CXY) | 0.888 |
Correlations of Tm with T_fit melting points fitted by multiple regression are shown.