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Theoretical energy data for contacts between acetone and cationic RNH3


Model Compounds






Methodology | Problems

acetone methylammonium
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -95.5 40.5 -20.1 -6.0 -9.5 -90.5
2 -88.1 29.7 -16.4 -3.6 -6.9 -85.3
All


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




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