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


Model Compounds






Methodology | Problems

oxirane N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -15.2 11.5 -1.7 -1.3 -10.6 -17.4
2 -14.3 11.2 -1.9 -1.7 -8.2 -14.9
3 -11.4 7.9 -1.4 -1.0 -6.3 -1223
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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