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Theoretical energy data for contacts between monoanionic phosphato; major conformer and amide N-H


Model Compounds






Methodology | Problems

methyl phosphate N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -94.5 57.5 -22.6 -12.7 -16.6 -88.9
2 -101.3 79.2 -21.8 -14.8 -25.4 -84.3
3 -69.8 34.8 -14.8 -7.2 -1223 -69.3
4 -69.6 38.3 -14.9 -7.6 -14.5 -68.3
All


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




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