11 September 2021 1 4K Report

I am doing a single-point calculation with COSMO (solvent is water, epsilon = 78.54).

In the DMol3 outputfile, I get several energies, as follows:

$cosmo_energy [Hartree atomic units] [eV] [kcal/mol]

Total energy = -1540.604795

Total energy + OC corr. = -1540.604795

Dielectric energy = -0.043632 -1.187 -27.38

Diel. energy + OC corr. = -0.043632 -1.187 -27.38

Which one corresponds to the total energy of my system in solution - is it (Total energy + OC corr. + Dielectric energy) or just (Total energy + OC corr.)? (Which one should I use to compare with the total energy of the system in vacuum?)

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