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


Model Compounds





Methodology | Problems
1,2,4-oxadiazole acetate
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -80.8 49.7 -24.0 -13.0 -11.6 -79.8
2 -93.9 82023.1 -25.5 -18.5 -18.0 -73.7
3 -53.1 39.5 -21.8 -10.8 -10.1 -56.3
4 -63.7 59.9 -21.3 -13.6 -14.3 -52.9
All

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




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