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Theoretical energy data for contacts between aliphatic-aliphatic ketone and amide C=O


Model Compounds






Methodology | Problems

acetone N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -20.3 14.6 -2.8 -1.5 -13.1 -23.1
2 -19.4 12.9 -2.8 -1.4 -9.8 -20.5
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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