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


Model Compounds






Methodology | Problems

benzene acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -7.6 8.8 -0.9 -0.8 -10.8 -11.1
2 -4.1 4.8 -0.4 -0.4 -7.4 -7.5
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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