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.本仓库包含与论文《基于电子结构信息学的锕系/镧系元素分离配体设计》相关的全部量子化学数据集、收敛构型以及输入/输出文件。 所有计算均严格遵循论文中报道的计算设置，分别使用Gaussian 16完成几何优化、频率分析与热力学校正，使用ORCA 5.0.4完成单点能计算与自然键轨道（Natural Bond Orbital, NBO）分析，使用NBO 7.0完成自然布居分析。 本数据集为该研究中报道的密度泛函理论（Density Functional Theory, DFT）基准测试与电子结构分析提供了完全可复现的计算基础。 本仓库包含以下内容： 1. 孤立配体与金属离子（Am³⁺、Cm³⁺、Eu³⁺、Gd³⁺）的DFT计算： - 经BP86泛函优化的构型（Gaussian 16计算） - BLYP、B3LYP、CAM-B3LYP与B2PLYP理论水平下的单点能（ORCA 5.0.4计算） - 自然键轨道（NBO）分析（通过ORCA调用NBO 7.0完成） - 电离势、轨道能级、部分电荷与极化率 2. [M(L)₃]³⁺配合物的DFT计算（84个配体骨架 × 4种金属离子）： - 导体类极化连续介质模型（CPCM, H₂O）下优化的构型与频率分析（Gaussian 16计算） - 正则分子轨道（MO）信息与自然布居（ORCA 5.0.4 + NBO 7.0计算） - 热力学校正与吉布斯自由能（ΔGbind、ΔΔGAn–Ln） - 耦合簇（Coupled Cluster, CC）参考数据：用于验证DFT泛函的UCCSD(T)能量（Gaussian 16计算） - 孤对电子占据数与差分相关基准测试（NBO 7.0计算） 上述数据共同为f区配位化学中的电子结构信息学构建了透明且可复现的研究基础，旨在支持后续的配体设计研究、f区元素电子结构方法基准测试，以及锕系/镧系元素分离预测模型的开发。