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Theoretical energy data for contacts between pyrrole and any C=O


Model Compounds






Methodology | Problems

pyrrole acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -32.6 24.3 -3.7 -3.4 -9.5 -24.9
2 -19.7 13.5 -1.8 -1.1 -10.8 -19.9
All


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




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