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Comparison between adiabatic energies of BP at the S2/S1 CoIn, S1, and S2 minimum geometries, calculated at (I) TDA/ωB97X-D4/6-311G*, (II) DFT/MRCI(2)/QTP17/QE8/6-311G*, and (III) XMS-CASPT2/CAS(16,15)/ANO-L-VDPZ levels of theory.
| CoIn S2/S1 | S1 min | S2 min | |||||||
|---|---|---|---|---|---|---|---|---|---|
| (I) | (II) | (III) | (I) | (II) | (III) | (I) | (II) | (III) | |
| S 1 | 4.83 | 4.99 | 4.53 | 3.12 | 3.66 | 3.15 | 4.00 | 4.33 | 3.63 |
| S 2 | 4.86 | 5.28 | 4.64 | 4.88 | 5.10 | 4.63 | 4.89 | 4.80 | 4.28 |
| S 3 | 6.12 | 6.42 | 5.88 | 4.91 | 5.12 | 4.64 | 5.49 | 5.41 | 4.83 |
