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


Model Compounds





Methodology | Problems
1,2,4-triazole methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -49.9 35.8 -3.9 -4.1 -11.2 -33.2
2 -39.3 29.2 -4.0 -4.0 -7.8 -26.0
All

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




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