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


Model Compounds






Methodology | Problems

dimethylamine imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -49.4 38.8 -5.4 -5.7 -10.2 -31.8
2 -25.2 21.6 -3.1 -3.3 -7.8 -17.7
3 -6.3 7.3 -0.7 -0.9 -7.6 -8.1
All


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




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