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Theoretical energy data for contacts between ammonio (K) and


Model Compounds






Methodology | Problems

methyl ammonium imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -130.3 69.6 -28.8 -11.0 -14.8 -115.3


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




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