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Theoretical energy data for contacts between 1,2,5-oxadiazole and amide N-H


Model Compounds





Methodology | Problems
1,2,5-oxadiazole N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -20.0 14.4 -2.1 -1.9 -7.2 -16.9
2 -14.5 8.9 -1.6 -1.1 -6.7 -14.9
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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