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 guanidinio and any C=O


Model Compounds






Methodology | Problems

methyl guanidinium acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -91.5 41.1 -17.1 -6.7 -11.9 -86.0
2 -90.2 40.6 -17.0 -6.1 -1223 -85.0
3 -72.2 32.5 -13.1 -5.6 -10.6 -69.0
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