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Theoretical energy data for contacts between delta lactam and water


Model Compounds






Methodology | Problems

2-piperidinone water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -66.3 55.2 -6.8 -6.9 -13.5 -38.2
2 -45.5 32.5 -4.8 -4.8 -8.1 -30.6
All


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




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