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Theoretical energy data for contacts between thiophene and amide N-H


Model Compounds






Methodology | Problems

thiophene N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -9.3 8.2 -1.2 -1.0 -9.3 -12.7
2 -9.9 7.7 -1.1 -1.0 -6.2 -10.5
All


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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