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Theoretical energy data for contacts between aliphatic-aromatic ether and alcohol OH


Model Compounds






Methodology | Problems

anisole methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -26.6 22.9 -2.7 -2.9 -9.8 -19.1
2 -11.9 8.9 -1.1 -1.2 -7.8 -13.0
All


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




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