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Theoretical energy data for contacts between pyrrole and


Model Compounds






Methodology | Problems

pyrrole imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -45.3 33.4 -5.7 -4.8 -10.0 -32.4
2 -23.1 16.1 -3.0 -2.6 -10.8 -23.4
All


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




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