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Theoretical energy data for contacts between dichloromethyl and amide N-H


Model Compounds






Methodology | Problems

1,1-dichloroethane N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -14.1 21.3 -2.9 -3.7 -16.4 -15.8
2 3.4 1.7 -0.7 -0.5 -5.5 -1.6
All


Click here to see other minima for this system.

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




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