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


Model Compounds





Methodology | Problems
1,2,4-oxadiazole methylammonium
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -75.0 40.2 -20.5 -5.9 -10.4 -71.7
2 -64.9 46.7 -21.2 -6.8 -11.0 -57.3
All

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




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