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Theoretical energy data for contacts between hydroxy (aliphatic) (S,T) and any C=O


Model Compounds






Methodology | Problems

methanol acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -36.3 28.0 -3.9 -3.9 -8.6 -24.7
2 -11.7 7.8 -1.2 -0.7 -6.7 -12.4
All


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




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