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Theoretical energy data for contacts between iminomethyl and


Model Compounds






Methodology | Problems

azabutene imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -50.5 40.6 -6.2 -5.8 -12.6 -34.5


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




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