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Theoretical energy data for contacts between uncharged cytosine and amide C=O


Model Compounds






Methodology | Problems

cytidine N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -54.2 43.1 -8.0 -7.0 -15.3 -41.3
2 -41.1 28.8 -5.0 -4.3 -11.9 -33.6
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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