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Theoretical energy data for contacts between 1,2,5-oxadiazole and amide C=O


Model Compounds





Methodology | Problems
1,2,5-oxadiazole N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -28.4 18.9 -3.3 -2.7 -9.2 -24.8
2 -23.4 13.3 -2.8 -1.9 -9.6 -24.4
3 -17.2 12.6 -1.7 -1.3 -11.8 -19.5
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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