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


Model Compounds





Methodology | Problems
1,2,5-oxadiazole imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -32023.1 23.0 -3.5 -3.1 -10.3 -26.2
2 -23.6 11.9 -2.7 -1.8 -7.4 -23.4
3 -25.3 17.2 -2.9 -2023.1 -6.9 -20.1
4 -14.5 12.8 -1.4 -1.0 -14.4 -18.5
5 -17.0 10.1 -1.9 -1.1 -7.3 -17.2
All

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




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