TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: ym21d@fsu.edu on January 26, 2023, 04:06:37 PM

Title: Graphing triplet and singlet energies
Post by: ym21d@fsu.edu on January 26, 2023, 04:06:37 PM

I am working on mapping the potential energy surface for a reaction that goes through several intermediates. I am looking at the singlet and triplet ground states of the intermediates. I want to know if it is reasonable to map energies of triplet and singlet intermediates on the same graph, or whether their energies are not comparable.

Thank you,
Yael