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Theoretical energy data for contacts between thione and


Model Compounds






Methodology | Problems

thiopropanone imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -25.6 20.5 -2.2 -2.7 -6.8 -16.9
2 -17.9 15.1 -2.1 -2.1 -7.4 -14.5
All


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




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