biostudies-literatureTavakoli MArmy Research OfficeNational Science Foundation1114-1123https://www.ebi.ac.uk/biostudies/studies/S-EPMC9976277biostudies-literatureUnknown63(4)We introduce RMechDB, an open-access platform for aggregating, curating, and distributing reliable data about elementary radical reaction steps for computational radical reaction modeling and prediction. RMechDB contains over 5,300 elementary radical reaction steps, each with a single transition state at or around room temperature. These elementary step reactions are manually curated plausible arrow-pushing steps for organic radical reactions. The steps were taken from a variety of sources. Over 2,000 mechanistic steps were extracted from textbooks and/or constructed from research publications. Another 3,000 were taken from gas-phase atmospheric reactions of isoprene and other organic molecules on the MCM (Master Chemical Mechanism) Web site. Reactions are encoded in the SMIRKS format withJournal of chemical information and modelingRMechDB: A Public Database of Elementary Radical Reaction Steps.PMC9976277195811W911NF1810349Baldi PTavakoli MVan Vranken DChiu YTTCarlton AMfalseRMechDB: A Public Database of Elementary Radical Reaction Steps.We introduce RMechDB, an open-access platform for aggregating, curating, and distributing reliable data about elementary radical reaction steps for computational radical reaction modeling and prediction. RMechDB contains over 5,300 elementary radical reaction steps, each with a single transition state at or around room temperature. These elementary step reactions are manually curated plausible arrow-pushing steps for organic radical reactions. The steps were taken from a variety of sources. Over 2,000 mechanistic steps were extracted from textbooks and/or constructed from research publications. Another 3,000 were taken from gas-phase atmospheric reactions of isoprene and other organic molecules on the MCM (Master Chemical Mechanism) Web site. Reactions are encoded in the SMIRKS format with2023-01-01T00:00:00Z2023 Feb2025-04-26T10:22:23.884Z2025-04-06T13:18:16.884ZS-EPMC99762773679977810.1021/acs.jcim.2c01359