CCDC

   IsoStar 2023.3

  Home Ligand Terminal Ligand Acyclic Links Ligand Ring Systems Ligand Solvates Protein Plots Custom Plots Help




Theoretical energy data for contacts between aliphatic-aliphatic ester and


Model Compounds






Methodology | Problems

methylacetate imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -36.3 24.8 -4.2 -3.3 -9.3 -28.2
2 -22.4 15.2 -2023.1 -1.8 -8.4 -19.6
3 -22.4 20.2 -2.7 -2.5 -9.3 -16.6
All


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




Copyright © 2023 The Cambridge Crystallographic Data Centre
12 Union Road, Cambridge, CB2 1EZ, UK, +44 1223 336408
Registered in England No.2155347 Registered Charity No.800579