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Theoretical energy data for contacts between carbamoyl and alcohol OH


Model Compounds






Methodology | Problems

acetamide methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -62.6 51.9 -6.4 -6.7 -14.4 -38.3
2 -44.1 34.1 -5.0 -4.9 -9.8 -29.7
3 -31.6 24.4 -4.3 -3.7 -8.2 -23.5
4 -29.3 19.6 -2.8 -2.7 -6.2 -21.4
All


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




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