3, TPSSh/Def2-TZVPP/SCRF=thf TS, triplet, optimized geometry, free energy -7769.768967, 8.1 kcal/mol lower than singlet TS.

Name: 3, TPSSh/Def2-TZVPP/SCRF=thf TS, triplet, optimized geometry, free energy -7769.768967, 8.1 kcal/mol lower than singlet TS.
Creator: Imperial College London
Published: 2017-11-06T14:31:26+08:00