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Theoretical energy data for contacts between 1,2,4-oxadiazole and amide N-H


Model Compounds





Methodology | Problems
1,2,4-oxadiazole N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -26.1 20.6 -2.8 -2.8 -8.3 -19.3
2 -23.0 16.3 -2.5 -2.2 -7.5 -18.9
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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