Anisotropic Covalency-Driven Control of Zero-Field Splitting in Tetrahedral Molecular Color Centers

File Name Convention Reference: Geometry optimization and ZFS calculation performed without applying an electric field.R_E: Geometry optimized under an applied electric field, with the same electric field also applied during the ZFS calculation.R_NE: Geometry optimized under an applied electric field, but without applying an electric field during the ZFS calculation.NR_E: Geometry fixed at the zero-electric-field optimized structure, with an electric field applied only during the ZFS calculation.CrinSnDMP23_NR_E: ZFS calculation performed by applying an electric field, without additional structural relaxation, to the optimized geometry in which Cr(o-tolyl)4 is inserted into Sn(2,3-dimethylphenyl)4.The suffix indicates the strength of the applied electric field. For example, R_E0001 corresponds to an applied electric field of 0.001 a.u., where 0.001 a.u. = 5.14 MV/cm.Caniso: Anisotropic displacement of a carbon pair, as described in the main text.Zdev: Displacement of the metal center along the Z direction.The suffix indicates the magnitude of the displacement. For example, Zdev_005 corresponds to a displacement of 0.01 Å.