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Theoretical energy data for contacts between 1,2,5-oxadiazole and water


Model Compounds





Methodology | Problems
1,2,5-oxadiazole water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -19.5 7.8 -1.6 -0.8 -3.3 -17.4
2 -23.9 15.8 -1.9 -2.1 -4.5 -16.6
All

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




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