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


Model Compounds





Methodology | Problems
1,2,4-oxadiazole methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -31.5 24.1 -2.9 -3.2 -6.8 -20.3
2 -25.0 17.4 -2023.1 -2.2 -7.1 -19.1
3 -25.9 18.8 -2.5 -2.5 -6.0 -18.1
4 -22023.1 13.6 -1.4 -1.3 -6.1 -17.5
5 -20.7 13.0 -1.7 -1.4 -6.0 -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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