Table 1.
Band gap, HOMO, and LUMO for ClMPcs.
| Eopt (eV) | Ecalculated (eV) | HOMOcalc (eV) | LUMOcalc (eV) | |
|---|---|---|---|---|
| TiPcCl2 | 1.74 | 1.83 | −5.3906 | −3.5647eV |
| MnPcCl | 1.60 | 1.49 | −5.2257 | −3.7394 eV |
| InPcCl | 1.75 | 2.31 | −5.3117 | −3.0022 eV |
| AlPcCl | 2.20 | 2.29 | −5.2899 | −2.996eV |
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