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Theoretical energy data for contacts between oxazole and


Model Compounds






Methodology | Problems

oxazole imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -42.5 30.8 -5.1 -4.5 -9.4 -30.7
2 -31.7 24.8 -3.6 -3.2 -10.9 -24.7
3 -14.4 11.3 -1.4 -1.2 -7.1 -12.8
4 -14.3 11.5 -1.5 -1.2 -7.0 -12.4
All


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




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