An unsymmetrical mixed-valence oxidovanadium(IV/V) binuclear complex: Synthesis, characterization, DFT studies, and bromoperoxidase activity

Magnetic and relaxation properties of vanadium(iv) complexes: an integrated 1H relaxometric, EPR and computational study

“…61,62 Good agreement between the experimental g-tensor values and those obtained with DFT was observed for some V(IV) complexes. 63,64 For the complexes studied here, test calculations performed with different functionals showed that the prediction of g-tensors with DFT is particularly problematic. Thus, we turned our attention to calculations based on the complete active space self-consistent field (CASSCF) method [CAS(5,1)], with a dynamic correlation being introduced with the N-Electron Valence State Perturbation Theory (NEVPT2).…”