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Theoretical energy data for contacts between beta lactam and any C=O


Model Compounds






Methodology | Problems

2-azetidinone acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -39.1 31.0 -5.0 -4.9 -11.0 -29.1
2 -20.4 14.6 -2.7 -1.5 -13.1 -23.1
All


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




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