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Theoretical energy data for contacts between 1,2,4-oxadiazole and water


Model Compounds





Methodology | Problems
1,2,4-oxadiazole water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -31.1 22.5 -2.6 -2.9 -5.6 -19.8
2 -24.2 13.1 -1.5 -1.1 -5.1 -18.8
3 -24.9 16.6 -2.2 -2.2 -4.5 -17.2
All

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




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