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Theoretical energy data for contacts between dichloromethyl and


Model Compounds






Methodology | Problems

1,1-dichloroethane imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -29.2 24.0 -3.8 -3.7 -9.7 -22.4
2 -15.9 13.6 -2.5 -2.5 -9.1 -16.5
3 -11.7 8.5 -1.0 -1.2 -6.3 -11.6
All


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




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