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Theoretical energy data for contacts between aliphatic-aliphatic amine, pyramidal and carboxylate


Model Compounds






Methodology | Problems

dimethylamine acetate
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -51.5 44.9 -19.9 -12.8 -11.5 -50.9
2 -52.1 49.2 -16.9 -12.6 -12.7 -45.1
All


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




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