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Theoretical energy data for contacts between pyridinium-1-yl and water


Model Compounds






Methodology | Problems

pyridinium-1-methyl water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -54.2 21.2 -4.6 -3.0 -5.2 -45.8
2 -51.3 18.7 -4.1 -2.6 -4.8 -44.2
3 -44.0 15.8 -3.3 -1.8 -5.0 -38.4
4 -42.5 13.2 -3.1 -1.7 -4.0 -38.1
5 -36.4 10.0 -2.9 -1.1 -5.5 -35.9
6 -31.9 7.8 -1.8 -0.8 -2.5 -29.3
All


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




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