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Calculated and experimental absorption maximums (λmax (nm)) of different molecules.
| Compound | RT-TDDFT | LR-TDDFT | Experimental |
|---|---|---|---|
| H2O | 161 | 159 | 170 |
| CO | 147 | 143 | 145 |
| C6H6 | 175 | 172 | 180 |
| Tryptophan | 298 | 311 | 286 |
Real-time and linear-response TDDFT calculations were performed with the PBE exchange-correlation functional and dzvp basis set.
