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Total Mulliken charges on FMN and Cys57. Given are the total Mulliken charges on FMN and Cys57 calculated at the RHF/6–31G(2d,2p) and ROHF/6–31G(2d,2p) level of theory for S0, T1, the transition state (TS), Tradical, and Sadduct.
| fragment | S0 | T1 | TS | Tradical | Sadduct |
|---|---|---|---|---|---|
| FMNa | 0.01 | 0.01 | 0.08 | 0.01 | −0.12 |
| Cys57b | −0.01 | −0.01 | −0.08 | −0.01 | 0.12 |
FMNH for Tradical and Sadduct
Cys57 without hydrogen for Tradical and Sadduct
