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 ketone and aliphatic thioether


Model Compounds






Methodology | Problems

acetone dimethyl thioether
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -12.4 10.9 -1.4 -1.4 -7.4 -11.7


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