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


Model Compounds






Methodology | Problems

methylacetate acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -18.2 12.1 -2.1 -1.2 -9.3 -18.8
2 -15.6 1223 -1.9 -1.1 -12.1 -18.4
3 -13.3 9.2 -1.4 -1.2 -6.1 -12.8
4 -9.0 11.4 -1.1 -1.1 -10.3 -10.0
5 -7.1 7.1 -0.7 -0.6 -8.2 -9.5
All


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




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