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Theoretical energy data for contacts between aliphatic-aliphatic amide and alcohol OH


Model Compounds






Methodology | Problems

N-methyl acetamide methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -44.0 32.9 -5.1 -4.7 -10.0 -30.9
2 -44.9 33.8 -5.0 -5.0 -9.3 -30.4
3 -31.8 20.4 -4.0 -3.0 -7.6 -25.9
4 -29.0 20.1 -2.9 -2.7 -6.7 -21.2
All


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




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