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


Model Compounds






Methodology | Problems

methyl phosphate water
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -86.0 40.9 -7.0 -5.7 -9.6 -67.4
2 -79.5 48.7 -8.3 -8.5 -13.2 -60.8
3 -50.4 23.8 -3.7 -2.9 -7.8 -41.1
4 -55.4 35.9 -5.3 -4.8 -8.7 -38.3
All


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




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