I want to calculate the binding energy of certain metal complex using this formula
EBE=EML-{EM+n + EL}, where =EML, EM+ and EL are the energies of the comlex, the metal ion and the ligand respectively.
now I am wondering, how can I calculate EM+
which way is better
1- using single atom calculation with the corresponding charge and multiplicity
2- using the hydration for of the metal i.e. M(H2O)n
3- using the real meal salt used in metal complex preparation
4- any other method
In such a problem, solvation cannot be neglected (for any species). Therefore, my advice is to calculate the electronic energies of Mn+ and L- and then the thermal corrections to the total electronic energies of each solvated species. You can then evaluate DHf = DHcomplex - DHM - n·DHL, under the hypothesis of a MLn complex. This result should be compared with that obtained by including m explicit solvent molecules of the M(solv)mn+ ion: DHf = DHcomplex + m·DHsolv - DHM·m(solv) - n·DHL. Implicit solvation energies can be evaluated easily at PCM-IEF level, while a thermochemical analysis provides DH values. Gaussian can be use for all these calculations.
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