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


Model Compounds






Methodology | Problems

oxazole N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -14.7 13.0 -1.5 -1.2 -12.0 -16.4


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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