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Article ID: 1651 - Last Modified:

What are the units for energies calculations in the Schrödinger Suite?

In general, the Schrödinger Suite reports energy calculations in kcal/mol. The two exceptions to this are MacroModel, which reports energy calculations in kJ/mol, and Jaguar/Qsite, which reports its QM energy calculations in Hartrees. You can also hover the mouse pointer over the title of the property in the project table and the units will be shown in cases where the units are not kcal/mol.

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