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Theoretical energy data for contacts between carboxylic acid (D,E), uncharged; cis and cationic RNH3


Model Compounds






Methodology | Problems

acetic acid methylammonium
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -86.9 40.7 -18.9 -6.2 -9.3 -80.6
2 -29.7 27.8 -14.3 -5.2 -7.8 -29.2
All


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




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