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Theoretical energy data for contacts between methanol and amide N-H


Model Compounds






Methodology | Problems

methanol N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -29.0 20.1 -2.9 -2.7 -6.7 -21.2


Click here to see other minima for this system.

Ees : electrostatic energy.
Eer : exchange-repulsion energy.
Epol : polarisation-induction energy.
Ect : charge-transfer energy.
Edis : dispersion energy.




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