CYCLO70 Benchmark #252
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CYCLO70 Benchmark #252
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Summary
CYCLO70 dataset for pericyclic reaction barriers.
CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics
and Thermochemistry Evaluation
Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, and Thijs Stuyver
Journal of Chemical Theory and Computation 2025 21 (18), 8907-8917
DOI: 10.1021/acs.jctc.5c00925
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, MACE-OMOL-LR, ORBMOL
New decorators/callbacks