Electronic Structure of Trigonal-Planar Transition-Metal−Imido Complexes: Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional †

The performance of nonhybrid density fun

The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes

✍ Robert J. Deeth; Natalie Fey 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 160 KB 👁 1 views

## Abstract The local density approximation and a range of nonhybrid gradient corrected density functionals (PW91, BLYP, PBE, revPBE, RPBE) have been assessed with respect to the prediction of geometries and spin‐state energy preferences for a range of homoleptic Fe(II)L~6~ and Fe(III)L~6~ complexe