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Theoretical energy data for contacts between carboxylic acid (D,E), uncharged; cis and any C=O


Model Compounds






Methodology | Problems

acetic acid acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -49.2 42.1 -7.0 -5.9 -14.0 -33.9
2 -16.6 1223 -1.9 -1.2 -10.8 -18.2
All


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




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