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Bond parameters of TAPHP-Enol, TAPHP-Keto, TAPDP-Enol, and TAPDP-Keto forms in the S0 and S1 states.
| Electronic state | TAPHP-Enol | TAPHP-Keto | TAPDP- Enol | TAPDP- Keto | ||||
|---|---|---|---|---|---|---|---|---|
| S0 | S1 | S0 | S1 | S0 | S1 | S0 | S1 | |
| O1-H1 | 0.991 | 1.01 | – | 1.441 | 0.983 | 0.990 | 1.717 | 1.877 |
| H1-O2 | 1.607 | 1.514 | – | 1.035 | – | – | – | – |
| H1-N1 | – | – | – | – | 1.747 | 1.693 | 1.034 | 1.020 |
| δ(O1-H1-O2) | 149.6 | 154.5 | - | 157.4 | – | – | – | – |
| δ(O1-H1- N1) | – | – | – | – | 150.0 | 149.5 | 132.0 | 129.2 |
