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Theoretical energy data for contacts between water and


Model Compounds






Methodology | Problems

water imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -43.7 30.9 -4.4 -4.5 -6.7 -28.4
2 -37.4 22.5 -3.4 -2.7 -4.7 -25.7
All


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




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