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Theoretical energy data for contacts between 1,2,5-oxadiazole and cationic RNH3


Model Compounds





Methodology | Problems
1,2,5-oxadiazole methylammonium
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -72.8 40.2 -21.0 -5.6 -10.9 -70.2

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




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