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Theoretical energy data for contacts between benzene and


Model Compounds






Methodology | Problems

benzene imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -13.9 9.8 -2.0 -1.6 -9.4 -17.1
2 -9.7 9.1 -1.3 -1.4 -8.1 -11.3
All


Other important minima expected.

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




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