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Theoretical energy data for contacts between barbituric acid and carboxylate


Model Compounds






Methodology | Problems

barbituric acid acetate
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -117.9 87.8 -37.0 -19.2 -29.5 -115.9
2 -108.0 95.2 -32.5 -23.8 -20.2 -89.2
All


Other important minima expected.

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




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