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Theoretical energy data for contacts between beta lactam and amide N-H


Model Compounds






Methodology | Problems

2-azetidinone N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -37.6 30.2 -4.2 -3.8 -13.8 -29.2
2 -32023.1 23.5 -4.0 -3.4 -11.1 -27.3
All


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




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