Supplementary material for González-Luque (2000) Proc. Natl. Acad. Sci. USA 97 (17), 9379-9384.
Table 5.
S0, S1, S2 state-averaged CASSCF and CASPT2 total and relative (DE) energies for the PSBT model 2Structure | State | CASSCF au | CASPT2 au | w* | D E eV (kcal mol-1) |
Planar FC | S 0 | -325.19196 | -326.12634 | 0.764 | 0.00 (0.00) |
S 1 | -325.04494 | -326.00437 | 0.749 | 3.32 (76.5) | |
S 2 | -325.01028 | -325.96505 | 0.752 | 4.39 (101.2) | |
Planar SP | S 0 | -325.16683 | -326.10828 | 0.760 | 0.49 (11.3) |
S 1 | -325.06022 | -326.01473 | 0.748 | 3.04 (70.0) | |
S 2 | -325.02375 | -325.97931 | 0.748 | 4.00 (92.3) | |
Twist 90° CI | S 0 | -325.10274 | -326.04566 | 0.757 | 2.20 (50.6) |
S 1 | -325.09817 | -326.05685 | 0.751 | 1.89 (43.6) | |
S 2 | -325.00384 | -325.95196 | 0.744 | 4.75 (109.4) |
The basis set used is 6-31G* (see Computational Methods for details).
*Weight of the CASSCF reference function (i.e., the zero-order function) in the first-order function.