Mn12-H_1_1_1_1

SMM [Mn₁₂-H]^-

Single-molecule magnetic complexes [Mn₁₂-H]^- in 1:1:1:1 isomeric form and in -1 charge state with an extra electron located at:

atom Mn8 (#1 in paper notation) (0.0 meV)
atom Mn10 (#3 in paper notation) (0.0 meV)
atom Mn3 (#9 in paper notation) (-24.0 meV)

Folder VASP_input contains input files for energy and NEB calculations.

Figure. SMM [Mn₁₂-H]. Mn atoms are purple balls. Oxygen and carbon atoms are at vertices of red and grey bars, hydrogen atoms are at the open ends of white bars. Four water molecules are shown as blue-white sticks forming 1:1:1:1 isomeric configuration. Four carboxylate groups O₂C-H in front and four at the rear of the molecule are removed for clarity.