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Theoretical energy data for contacts between guanidinio and amide C=O


Model Compounds






Methodology | Problems

methyl guanidinium N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -112.6 49.3 -19.9 -7.9 -13.8 -104.9
2 -112.2 50.5 -20.1 -7.8 -14.7 -104.3
3 -92023.1 42.2 -15.9 -7.0 -12.8 -85.7
All


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




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