In the case of Ni, the change in Fe(bpac)Ni(CN)4 from S=0 to S=1 corresponds to a change of the d z 2 from doubly to singly occupied. Thus, larger binding energies are pre-Table . Adiabatic energy difference, ∆E I,H-L , binding energy (eV) (computed using the density-corrected scheme) and metal-gas distance (Å) between S=1 and S=0 for M=Fe,Ni, and between S=3/2 and S=1/2 for M=Mn. These correspond to differences between intermediate spin and low spin for Fe and Mn. The self-consistent linear response values of U are reported in each case. Gas-metal bond distances refer to the average value computed over the two molecules in the bpac case. a This configuration corresponds to S=2 (see text). The values of in bold correspond to ∆E compatible with a near RT SCO.