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. 2017 Jul 14;7(9):5585–5593. doi: 10.1021/acscatal.7b01505

Table 1. Energetics (kcal/mol) of the Cleavage Procedurea.

  EQM EQM/MM
TS1 23.7 19.3
INT1 2.5 –1.9
TS2 9.8 7.0
INT2 1.8 –1.2
TS3 9.5 7.1
PS –1.9 –3.4
a

All energies are referenced to the energy of the reactant complex.