Supporting information for the "Improved Gaussian Basis Sets for Norm-conserving 4f-in-core Pseudopotentials of Trivalent Lanthanides (Ln = Ce-Lu)"

The total energies and binding energies of LnX3 (Tables S1-S8), the condition number of overlap matrix (Tables S9-S10), the atomic orbital occupation numbers (Tables S11-S12), bond distances of LnX3 (Tables S13-S14), geometry structures of lanthanide coordination complexes (Figure S1), initial structure of Ln3+ (Ln = Ce-Lu) in aqueous solution (Figure S2), representative structures of octa-aqua and nona-aqua Ln3+ ion (Figure S3), Probability of angular distribution of O-Ln-O angles (Figures S4 and S5), optimized DZVP-quality basis sets (LnBS2*-DZVP) and TZVP-quality basis sets (LnBS2*-TZVP).

本数据集包含了LnX3（表S1-S8）的总能量与键能，重叠矩阵的条件数（表S9-S10），原子轨道占据数（表S11-S12），LnX3的键长（表S13-S14），镧系元素配位化合物的几何结构（图S1），水溶液中镧系元素三价阳离子（Ln = Ce-Lu）的初始结构（图S2），八水合和非水合镧系元素三价阳离子（Ln3+）的代表性结构（图S3），O-Ln-O角分布的概率分布（图S4和S5），优化后的DZVP质量基组（LnBS2*-DZVP）和TZVP质量基组（LnBS2*-TZVP）。