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).