Maximum absorption of IDSTR using four different functionals and experimental λmax of IDSTR.
| Molecule | B3LYP | CAM-B3LYP | MPW1PW91 | wB97XD | Exp. λmax |
|---|---|---|---|---|---|
| IDSTR | 757 nm | 536 nm | 712 nm | 513 nm | 728 nm |
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