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


Model Compounds






Methodology | Problems

acetic acid N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -41.0 39.9 -4.8 -5.1 -15.0 -26.0
2 -27.5 19.8 -2.9 -2.6 -9.3 -22.5
3 -14.8 13.5 -1.5 -1.6 -7.9 -12.2
All


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




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