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


Model Compounds






Methodology | Problems

cytidine acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -53.9 45.4 -9.8 -6.5 -22.8 -47.7
2 -46.6 38.3 -6.5 -6.2 -13.8 -34.9
3 -21.6 16.5 -3.4 -2.1 -17.7 -28.3
4 -32023.1 23.0 -3.6 -3.3 -10.2 -26.5
5 -19.0 13.0 -3.4 -2.1 -10.1 -21.6
All


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




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