https://www.selleckchem.com/pr....oducts/l-monosodium-
In this article, the structures and energies of CF3COCl in the low-lying electronic states have been determined by SA-2-CAS(8,7)/6-31G* and SA-2-MSPT2(8,7)/6-31G* calculations, which include equilibrium geometries, transition states, and three minimum-energy conical intersections (CI-1, CI-2, and CI-3) between S0 and S1 states. The AIMS method was used to carry out non-adiabatic dynamic simulations with the ab initio calculation performed at the SA-2-CAS(8,7)/6-31G* level. Upon irradiation to the S1 state, CF3
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