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


Model Compounds






Methodology | Problems

pyrimidine acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -18.7 14.9 -2.0 -1.5 -11.4 -18.8
2 -21.1 18.9 -2.6 -2.8 -9.4 -17.0
3 -6.6 6.9 -0.9 -0.6 -10.1 -11.2
All


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




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