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Theoretical energy data for contacts between difluoromethyl and any C=O


Model Compounds






Methodology | Problems

1,1-difluoroethane acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -13.7 8.5 -1.2 -1.0 -6.1 -13.4
2 -15.2 11.2 -1.5 -1.5 -5.9 -12.9
3 -1223 10.2 -1.3 -1.2 -8.2 -12.7
All


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




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