How can I calculate binding energies between monomers from the following BSSE corrected energies?
Thank you in advance.
Energy components:
Sum of atomic energies = -458.4784656Ha
Kinetic = -14.6384730Ha
Electrostatic = -3.0015416Ha
Exchange-correlation = 1.6131932Ha
Nonlocal-exchange = 13.2633292Ha
Spin polarization = -32.0666303Ha
DFT-D correction = -0.0289050Ha
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Total DFT-D energy = -493.3374930Ha
Ef -493.337493Ha -34.8590275Ha 3.59E-06 47.8m 22
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DMol3 BSSE Energy Calculations (Ha)
Total energy A(B) = -246.689299
Total energy B(A) = -246.689485
Total energy A = -246.666635
Total energy B = -246.666774
BSSE Correction energy = -0.045375
Total energy BSSE corrected = -493.382868
