Molecules containing 3d transition metals (TMs) are usually associated with versatile
reactivity, partly due to their complicated electronic structures involving multiple close‐lying …

The CASPT2+ δMRCI composite approach reported in a companion paper has been
extended and used to provide high-quality reference data for a series of adiabatic spin gaps …

A new composite method for the calculation of spin–crossover energies in 3d transition-
metal complexes based on multireference methods is presented. The method reduces to …

Organometallic species, such as organoferrate ions, are prototypical nucleophiles prone to
reacting with a wide range of electrophiles, including proton donors. In solution, the …

Convergence to the complete basis set (CBS) limit is analyzed for the problem of spin-state
energetics in mononuclear first-row transition metal (TM) complexes by taking under scrutiny …

Spin energetics is one of the biggest challenges associated with energy calculations for
electronic structure methods. The energy differences of the spin states in spin-crossover …

A comparison of DFT-computed and measured infrared spectra reveals the ground state
structures of a series of gas-phase silicon clusters containing a common Mn2 unit. Mn2Si12 …

The spin crossover (SCO) phenomenon is among the most complicated second-order
transitions to be modelled from first principles. Some ad hoc strategies have been successful …

Fe (III) complexes are receiving ever-increasing attention as spin crossover (SCO) systems
because they are usually air stable, as opposed to Fe (II) complexes, which are prone to …

Accurate prediction of spin-state energetics for transition metal (TM) complexes is a
compelling problem in applied quantum chemistry, with enormous implications for modeling …