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Theoretical energy data for contacts between thio and


Model Compounds






Methodology | Problems

thiomethane imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -22.4 23.3 -3.3 -4.3 -7.2 -13.8
2 -17.6 10.9 -1.3 -1.8 -3.5 -13.4
All


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




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