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


Model Compounds






Methodology | Problems

acetone N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -29.9 22.6 -3.4 -3.4 -10.1 -24.1
2 -16.8 11.2 -1.5 -1.0 -9.3 -17.5
All


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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