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Theoretical energy data for contacts between uncharged cytosine and amide N-H


Model Compounds






Methodology | Problems

cytidine N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -58.1 53.1 -7.5 -7.6 -20.5 -40.6
2 -37.7 20.7 -6.0 -4.0 -12.0 -39.1
3 -37.4 27.9 -5.2 -4.2 -14.4 -33.3
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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