Spin-state splitting

In such cases, the binding energy on the low-spin surface may of course be significant. There may also be analogous systems in which the spin-state splitting is much smaller or indeed the ground state of the metal fragment is low-spin, and for those... 

Spin-State Splitting in Main-Group Compounds. 162... 

Exact Exchange and Spin-State Splitting Other Observations. 170... 

Fig. i Two cases show how changes in predicted spin-state splittings can affect the predicted quantitative and qualitative features of a reactive system. In A, reactants (Rc) and products (Pr) belong to different spin states, whereas in B, they have the same spin state, but a potential intermediate (Int) has a different spin... 

Table 3 DFT spin-state splitting AE(1,3) between SB, and A Fe(CO)4, in kcal/mol. The negative value for the LDA means that the singlet is found to be the ground state with that method. Also shown is the proportion of "exact" exchange used in the functional. From [36] includes a correction for zero-point energy...

Fig. 5 Computed [23] spin-state splitting A (l,3) between 3Fe(CO)4 and Fe(CO)4, as a function of the proportion of exact exchange. Diamonds and solid line B3LYP(c3) results discs and dotted line B3(c3) results (only the exchange parts of the DFT functional were used)...

Fig. 9 Model system used to study spin-state splittings and reactivity in Mn(salen) oxidation...

Table 4 DFT spin-state splitting A (l,3) between 3Ih and A, states of Ru(CO)4 and Os(CO)4, in kcal/mol the negative values correspond to singlet ground states (from [24]). Calculated using a 6-31G basis on C and O, LACV3P on Ru or Os, at the B3LYP/6-31G geometry. Does not include a correction for zero-point energy...

Transferability is in some ways a double problem. The first of these relates to whether an optimised exact exchange contribution able to reproduce spin-state splittings in a given compound or class of compounds will repro-... 

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