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Theoretical energy data for contacts between 1,2,4-oxadiazole and amide C=O


Model Compounds





Methodology | Problems
1,2,4-oxadiazole N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -33.6 24.6 -3.8 -3.4 -10.5 -26.8
2 -27.9 17.1 -3.1 -2.1 -8.8 -24.9
3 -25.3 18.8 -3.0 -2.5 -9.3 -21.2
4 -19.9 16.1 -1.9 -1.6 -13.2 -20.4
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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