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Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, 91405, Orsay, France, Sorbonne Université, CNRS, LCT UMR 7616, Paris 75005, France
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Blind predictions of cyclobutanone photochemistry reveal that nonadiabatic molecular dynamics can qualitatively capture experimental results, but the accuracy of underlying electronic structure calculations remains a key bottleneck.
