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A general and user-oriented ligand field (LF) theory – LFDFT with parameters adjusted to DFT energies of separate Slater Determinants (SD) of the partly filled dn shell [n=2(8), 3(7), 4(6) and 5] of transition metals (TM) complexes – is developed and tested using 22 well documented examples from the literature. These include CrIII, d3 and CoII d7 in octahedral and CrIV, MnV, FeVI d2, CoII d7, MnII...
A general and user-oriented ligand field (LF) theory – LFDFT with parameters adjusted to DFT energies of separate Slater Determinants (SD) of the partly filled dn shell [n=2(8), 3(7), 4(6) and 5] of transition metals (TM) complexes – is developed and tested using 22 well documented examples from the literature. These include CrIII, d3 and CoII d7 in octahedral and CrIV, MnV, FeVI d2, CoII d7, MnII...
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