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Theoretical energy data for contacts between methanol and


Model Compounds






Methodology | Problems

methanol imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -44.7 33.2 -5.0 -4.9 -8.7 -30.1
2 -37.0 25.0 -3.8 -3.5 -6.7 -26.0
3 -13.8 9.4 -1.2 -1.3 -6.3 -13.3
All


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




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