TABLE 3.
Energies (in Hartree) of molecular orbitals in [(C8H11N2)Pt (CH3)] at the M06–L/def2–QZVPPD level of theory.
| Orbital | Energy |
|---|---|
| LUMO +2 | −0.007 23 |
| LUMO +1 | −0.020 63 |
| LUMO | −0.022 37 |
| HOMO | −0.158 81 |
| HOMO -1 | −0.160 52 |
| HOMO -2 | −0.177 34 |
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