Published August 18, 2024 | Version v1
Dataset Open

Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery

Authors/Creators

  • 1. ROR icon Massachusetts Institute of Technology

Description

Dataset of transition metal complex structures in .xyz file format, computed and predicted energies in comma delimited format, model information in JSON format, and the Mathematica script for uncertainty analysis for associated manuscript.

Files

Zenodo.zip

Files (2.5 MB)

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md5:83c725bc549f901d02fb5c226d47f782
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Additional details

Funding

United States Department of Energy
Multi-Scale Modeling for Time-Dependent Phenomena in the Condensed Phase DE-SC0024174
U.S. National Science Foundation
Graduate Research Fellowship Program 1122374
U.S. National Science Foundation
Graduate Research Fellowship Program (GRFP) 1745302