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Theoretical energy data for contacts between difluoromethyl and


Model Compounds






Methodology | Problems

1,1-difluoroethane imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -18.4 14.2 -2.2 -2.1 -7.2 -15.7
2 -18.8 14.0 -2.2 -2023.1 -5.5 -14.7
3 -13.5 6.3 -1.4 -1.0 -4.5 -14.0
4 -16.5 15.5 -2023.1 -2.4 -7.9 -13.6
All


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




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