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


Model Compounds





Methodology | Problems
1,2,4-triazole N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -61.1 44.7 -8.4 -6.3 -14.3 -45.5

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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