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.文件名命名规则 Reference：未施加电场时开展几何优化与零场分裂（Zero-Field Splitting, ZFS）计算。 R_E：在施加电场条件下完成几何优化，且零场分裂计算过程中亦施加相同电场。 R_NE：在施加电场条件下完成几何优化，但零场分裂计算过程中未施加电场。 NR_E：结构固定于零电场优化后的构型，仅在零场分裂计算阶段施加电场。 CrinSnDMP23_NR_E：以Cr(邻甲苯基)₄嵌入Sn(2,3-二甲基苯基)₄的优化构型为基础，施加电场开展零场分裂计算且不进行额外结构弛豫。 后缀代表所施加电场的强度：例如R_E0001对应施加强度为0.001 a.u.的电场，其中0.001 a.u. = 5.14 MV/cm。 Caniso：碳原子对的各向异性位移，详见正文。 Zdev：金属中心沿Z轴方向的位移。后缀代表位移幅度：例如Zdev_005对应位移量为0.01 Å。