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Theoretical energy data for contacts between 1,2,4-triazole and


Model Compounds





Methodology | Problems
1,2,4-triazole imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -61.6 45.0 -8.1 -6.3 -13.0 -44.1
2 -44.8 32.4 -5.4 -4.6 -9.7 -32.1
3 -38.5 28.0 -4.0 -3.5 -10.0 -28.0
All

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




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