Supporting Information for Automated and Efficient Sampling of Chemical Reaction Space
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These datasets include structures from normal mode sampling, reaction pathway sampling, and transition states for validation (originally from Grambow et al.), all computed using the ωB97X/6-31G(d) method. The corresponding energies and forces are compiled in the Atomic Simulation Environment database format.
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Zenodo创建时间：
2024-11-01
