Table 3.
Comparison of experimental and calculated physical properties used in the parameterization of the SRP Hamiltonian. Each of the properties listed were used in the objective function for the selected functional. EA is the electron affinity and BL is the bond length. All energies are reported in kcal/mol, dipole moments are reported in Debye and all distances are reported in Å.
| Cl− | Cl2 | MeCl |
CCl4 | ||
|---|---|---|---|---|---|
| EA | BL | C-Cl BL | Dipole | C-Cl BL | |
| Expt. | 83.3168 | 1.98869 | 1.77670 | 1.87071 | 1.76972 |
| HF | 55.35 | 1.974 | 1.781 | 2.119 | 1.760 |
| MP2 | 82.89 | 1.985 | 1.773 | 2.080 | 1.762 |
| B3LYP | 84.90 | 2.010 | 1.795 | 1.950 | 1.780 |
| BH&HLYP | 79.32 | 1.983 | 1.777 | 1.991 | 1.761 |
| ωB97x-D | 84.88 | 1.986 | 1.781 | 1.943 | 1.768 |
| M06-2X | 84.15 | 1.984 | 1.779 | 1.931 | 1.764 |
| AM1 | 37.65 | 1.918 | 1.741 | 1.513 | 1.760 |
| PM3 | 51.20 | 2.035 | 1.764 | 1.377 | 1.747 |
| MNDO | 83.71 | 1.996 | 1.795 | 1.973 | 1.782 |
| MNDO/d | 83.40 | 1.984 | 1.779 | 1.859 | 1.786 |
| MeCl SRP | 83.65 | 1.988 | 1.771 | 1.817 | 1.795 |