Computational Screening of Transition Metal Complexes as Guests in the Ga4L6-12 Nanocage

Optimized geometries, scripts, experimental data curated from the literature from complexes, and CSD filtering data for "Computational Screening of Putative Transition Metal Complexes as Guests in the Ga4L6-12 Nanocage."本数据集涵盖针对《Ga4L6-12纳米笼中作为客体的潜在过渡金属配合物的计算筛选》一文所整理的优化几何构型、计算脚本、从文献中遴选得到的配合物相关实验数据，以及剑桥晶体结构数据库（Cambridge Structural Database, CSD）过滤数据。