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Theoretical energy data for contacts between aromatic cyano and any C=O


Model Compounds






Methodology | Problems

cyanobenzene acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -24.3 18.1 -3.4 -2.1 -13.0 -24.6


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




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