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Theoretical energy data for contacts between isoxazole and


Model Compounds






Methodology | Problems

isoxazole imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -35.8 23.7 -4.2 -3.6 -8.1 -28.0
2 -20.2 12.0 -1.6 -1.2 -7.5 -18.6
All


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




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