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saja.mahdizadeh
Dec 1, 2020, 10:10:27 AM12/1/20
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Hi all,
I performed QMMM (qmlink + mm_solute + solvent) calculations to track a reaction path.
Should I compare the "DFT energies" or "total qmmm energies"?
since the energy diagram for the reactant, intermediate and product would be different in different energy comparison.
Bests,
Jalil.
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