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Theoretical energy data for contacts between aliphatic-aliphatic ketone and any C=O


Model Compounds






Methodology | Problems

acetone acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -19.6 14.0 -2.4 -1.2 -13.0 -22.2


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




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