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


Model Compounds





Methodology | Problems
1,2,5-oxadiazole methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -18.7 8.9 -1.6 -1.1 -5.2 -17.7
2 -23.4 16.2 -2.1 -2.1 -5.6 -17.0
3 -12.2 7.8 -1.2 -0.8 -5.2 -11.6
All

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




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