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


Model Compounds





Methodology | Problems
1,2,4-triazole water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -48.8 31.5 -3.5 -3.4 -8.2 -32.5
2 -45.6 28.6 -3.9 -3.8 -5.4 -30.1
3 -38.5 27.3 -3.6 -3.7 -6.2 -24.7
All

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




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