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Theoretical energy data for contacts between guanidinio and


Model Compounds






Methodology | Problems

methyl guanidinium imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -109.2 55.2 -20.9 -9.4 -15.5 -99.8
2 -109.1 54.0 -20.5 -9.7 -14.3 -99.6
3 -97.5 51.0 -16.9 -8.2 -14.4 -86.0
All


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




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