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


Model Compounds






Methodology | Problems

dimethylamine methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -46.6 37.7 -4.4 -5.2 -8.6 -27.1
2 -15.7 12.6 -1.6 -1.6 -4.6 -10.9
All


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




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