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Theoretical energy data for contacts between acetic acid and water


Model Compounds






Methodology | Problems

acetic acid water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -74.5 61.2 -7.6 -7.2 -13.3 -41.3
2 -34.9 24.6 -3.3 -3.1 -6.7 -23.4
3 -21.0 15.5 -1.7 -1.7 -5.1 -13.9
All


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




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