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Theoretical energy data for contacts between 1,2,4-oxadiazole and any C=O


Model Compounds





Methodology | Problems
1,2,4-oxadiazole acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -23.3 16.7 -2.2 -1.4 -11.6 -21.9
2 -19.6 10.4 -1.9 -1.1 -9.3 -21.6
3 -26.6 20.5 -2.6 -2.8 -9.2 -20.6
4 -20.8 15.6 -2.1 -1.4 -11.3 -20.1
5 -20.1 15.7 -1.9 -1.5 -11.1 -18.9
6 -20.3 15.8 -2.0 -2.1 -8.2 -16.8
7 -20.9 17.2 -2.1 -2023.1 -8.5 -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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