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Theoretical energy data for contacts between monoanionic phosphato; major conformer and cationic RNH3


Model Compounds






Methodology | Problems

methyl phosphate methylammonium
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -550.0 157.9 -39.3 -21.2 -31.6 -484.3
2 -529.8 170.9 -44.1 -24.0 -40.7 -467.7
All


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




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