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Theoretical energy data for contacts between benzene and amide C=O


Model Compounds






Methodology | Problems

benzene N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -5.4 8.6 -0.9 -0.8 -11.7 -10.2
2 -7.5 8.2 -1.6 -1.1 -8.0 -10.0
All


Other important minima expected.
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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