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Theoretical energy data for contacts between carboxylic acid (D,E), uncharged; cis and carboxylate


Model Compounds






Methodology | Problems

acetic acid acetate
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -102.5 79.8 -25.2 -19.5 -15.4 -82.8


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




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