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 pyridinium-1-yl and alcohol OH


Model Compounds






Methodology | Problems

pyridinium-1-methyl methanol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -51.7 23.6 -6.0 -3.8 -7.4 -45.3
2 -49.4 21.4 -5.4 -3.3 -6.8 -43.5
3 -40.5 15.3 -4.5 -2.2 -7.6 -39.5
4 -34.3 12.9 -4.0 -1.6 -9.5 -36.6
5 -28.2 6.3 -2.4 -1.1 -3.4 -28.7
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