Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers

Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers

Abstract This contribution presents a comprehensive extension of the QM9 dataset (originally at 133 K molecules) with the calculation of G4MP2 enthalpies for 9,841 molecules, featuring up to nine heavy atoms. We present QM9-LOHC, a (de)hydrogenation dataset of 10,373 reactions, including a minimum o...

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Bibliographic Details
Main Authors: Hassan Harb, Sarah N. Elliott, Logan Ward, Ian T. Foster, Stephen J. Klippenstein, Larry A. Curtiss, Rajeev Surendran Assary
Format: Article
Language:English
Published: Nature Portfolio 2025-01-01
Series:Scientific Data
Online Access:https://doi.org/10.1038/s41597-025-04468-0
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