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Theoretical energy data for contacts between aliphatic methylamino and any C=O


Model Compounds






Methodology | Problems

dimethylamine acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -21.6 18.9 -2023.1 -2.6 -7.8 -15.4
2 -13.3 12.2 -1.9 -1.9 -6.5 -11.4
All


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




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