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


Model Compounds





Methodology | Problems
1,2,4-oxadiazole imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -38.1 28.1 -4.1 -3.8 -11.3 -29.3
2 -34.5 23.5 -3.6 -3.1 -9.9 -27.7
3 -33.7 25.6 -3.8 -3.5 -8.3 -23.7
4 -29.2 20.1 -3.4 -2.9 -7.3 -22.6
5 -1223 11.6 -1.1 -0.8 -13.9 -16.6
6 -15.3 9.7 -1.2 -0.8 -7.9 -15.4
All

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




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