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Theoretical energy data for contacts between 1,2,4-triazole and cationic RNH3


Model Compounds





Methodology | Problems
1,2,4-triazole methylammonium
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -103.3 61.7 -25.7 -8.5 -13.6 -89.5
2 -101.9 60.4 -25.3 -8.7 -12.8 -88.3
All

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




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