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Theoretical energy data for contacts between uncharged imidazole and any C=O


Model Compounds






Methodology | Problems

imidazole acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -37.0 26.4 -4.4 -3.7 -9.7 -28.4
2 -23.6 17.1 -3.1 -2.0 -11.6 -23.2
All


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




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