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


Model Compounds






Methodology | Problems

acetic acid methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -76.7 68.1 -8.4 -8.5 -16.9 -42.5
2 -50.8 39.1 -5.5 -5.6 -10.0 -32.9
3 -35.1 26.4 -3.5 -3.4 -8.3 -24.0
4 -23.4 18.5 -3.1 -2.7 -7.0 -17.7
5 -21.1 16.5 -1.7 -1.8 -6.2 -14.3
All


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




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