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


Model Compounds






Methodology | Problems

acetic acid imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -76.9 64.1 -10.4 -9.3 -17.4 -50.0
2 -39.5 31.7 -4.4 -4.0 -11.5 -27.8
3 -35.0 24.5 -4.0 -3.2 -9.2 -26.8
4 -19.7 16.3 -2.0 -2.0 -7.7 -15.2
All


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




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