Quantum chemical data: A missing member of the Anderson-Evans family: Synthesis and characterization of the trimethylolmethane-capped {MnMo6O24} cluster

Computational details: POM, trimethylolmethane-capped {MnMo6O24} cluster, 1: The fully relaxed equilibrium structure of [1]3- were obtained considering three electronic scenarios, namely the (closed-shell or low-spin) singlet ground state (1[1]3-) as well as two (opened-shell) high-spin species in particular the triplet and quintet ground states, i.e., 3[1]3- and 5[1]3-, respectively. The B3LYP functional was applied in combination with the all-electron def2-SVP basis set. All structures were fully optimized without any symmetry restrictions within gas phase as well as within acetonitrile.