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Theoretical energy data for contacts between pyrazole and


Model Compounds






Methodology | Problems

pyrazole imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -56.1 43.1 -7.1 -5.9 -13.5 -39.4
2 -44.7 32.5 -5.0 -4.4 -10.4 -32.0
3 -20.3 19.2 -2.9 -2.6 -10.2 -16.8
All


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




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