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This repository contains the complete collection of optimized molecular geometries comprising the FLP library used in our computational studies. The dataset covers a broad range of Frustrated Lewis Pair (FLP) architectures, providing standardized structures suitable for quantum chemical calculations, descriptor extraction, machine learning model development, benchmarking, and reproducible computational chemistry workflows. Each geometry has been prepared in a consistent format to facilitate automated analysis and future expansion of the library.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-6-573

This dataset derived results are published in:

Manuscript title: Structure–Activity Relationships in H2 Splitting by Frustrated Lewis Pairs: Data-Driven Design Rules

Journal: Digit. Discov.

DOI: 10.1039/D6DD00217J