Calculation of the electronic energy differences of spin crossover complexes Original Research Article

Density functional calculations using different functionals and basis sets have been carried out to calculate the electronic energy difference between the high- and low-spin isomers of spin crossover complexes with a transition metal center. The reparameterized B3LYP* method is confirmed to be most suitable for the calculation of electronic energy differences between isomers with different spin states. If only changes of the electronic energy difference upon modifications of the complex are considered all employed density functional methods show a similar performance. Basis sets with effective core potentials seem to perform as well as large all electron basis sets. Calculations using the polarizable continuum model have been performed to investigate the effect of solvents. In addition the effect of hydrogen bonding between the spin crossover complex and a water molecule is studied.