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Theoretical energy data for contacts between thiophene and amide C=O


Model Compounds






Methodology | Problems

thiophene N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -15.3 12.8 -2.4 -1.8 -7.8 -14.4


Click here to see other minima for this system.

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




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