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


Model Compounds





Methodology | Problems
1,2,4-triazole acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -51.2 38.3 -6.7 -5.3 -13.1 -38.0
2 -24.9 17.6 -2.8 -1.8 -11.9 -23.8
All

Ees : electrostatic energy.
Eer : exchange-repulsion energy.
Epol : polarisation-induction energy.
Ect : charge-transfer energy.
Edis : dispersion energy.




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