Supplemental material

Additional computational details are provided including structural metrics of the investigated complexes, TD-DFT calculated energy gaps and transition dipole moments, weights of the individual monoexcitations contributing to the T1 state, details of singlet-singlet intensity borrowing including SOCME, admixture coefficients, individual transition dipole moments, energy gaps and contributions to the overall transition dipole moment; electron density difference distributions for the first six singlet-singlet transitions for all the studied complexes, plots of the permanent dipole moment of S0 and T1 states in 2 and their magnitudes, the sum of reorganization energies for different vibrational regions and the Cartesian coordinates of all the optimized structures.

本数据集补充提供了多项计算细节，涵盖所研究配合物的结构参数、通过含时密度泛函理论（Time-Dependent Density Functional Theory，TD-DFT）计算得到的能隙与跃迁偶极矩、贡献至第一三重激发态（T1）的各单激发组态权重；同时包含单重态-单重态强度借取机制的相关细节，具体包括自旋-轨道耦合矩阵元（Spin-Orbit Coupling Matrix Elements，SOCME）、混合系数、各跃迁偶极矩、能隙以及对总跃迁偶极矩的贡献；此外还涵盖所有研究配合物前六项单重态-单重态跃迁的电子密度差分布、基态单重态（S0）与第一三重激发态（T1）在二维平面内的永久偶极矩及其大小的绘图数据，以及不同振动区域的重组能总和与所有优化后结构的笛卡尔坐标。