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 amide and cationic RNH3


Model Compounds






Methodology | Problems

N-methyl acetamide methylammonium
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -123.9 55.6 -24.3 -8.2 -11.9 -112.7


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