Database of lanthanide/actinoid chelate separation material candidates constructed via density functional theory calculations

This repository contains all quantum-chemical datasets, converged geometries and input/output files associated with the manuscript “Ligand Design for Actinide/Lanthanide Separation via Electronic-Structure Informatics”. All calculations were performed using Gaussian 16 (geometry optimizations, frequency analyses, thermodynamic corrections), ORCA 5.0.4 (single-point energies, NBO analyses), and NBO 7.0 (natural population analyses), in complete consistency with the computational settings reported in the manuscript. The data provide a fully reproducible computational foundation for the DFT benchmarking and electronic-structure analyses reported in the study. The repository includes: DFT calculations for isolated ligands and metal ions (Am³⁺, Cm³⁺, Eu³⁺, Gd³⁺) BP86-optimized structures (Gaussian 16) Single-point energies at BLYP, B3LYP, CAM-B3LYP, and B2PLYP levels (ORCA 5.0.4) Natural Bond Orbital (NBO) analyses (NBO 7.0 via ORCA) Ionization potentials, orbital energies, partial charges, and polarizabilities DFT calculations for [M(L)₃]³⁺ complexes (84 ligand scaffolds × 4 metal ions) CPCM(H₂O)-optimized geometries and frequency analyses (Gaussian 16) Canonical MO information and natural populations (ORCA 5.0.4 + NBO 7.0) Thermodynamic corrections and Gibbs free energies (ΔGbind, ΔΔGAn–Ln) Coupled-cluster reference data UCCSD(T) energies for validating DFT functionals (Gaussian 16) Lone-pair occupancies and differential correlation benchmarks (NBO 7.0) Together, these data establish a transparent and reproducible basis for electronic-structure informatics in f-block coordination chemistry. They are intended to support follow-up studies on ligand design, benchmarking of f-element electronic-structure methods, and the development of predictive models for actinide/lanthanide separation.