Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning"

<p>This data set contains all data produced when exploring the Williamson ether synthesis starting from iodoethane and phenol.</p> <p><br> The set is structures as follows:</p> <ul> <li>analysis: Contains the script used to analyze the exploration and the output of said script</li> <li>check_barrier: Contains the output of the manual calculations done to check the barrier of the reaction</li> <li>exploration: Contains the scripts used to initialize and carry out the exploration as well as the two starting structures as XYZ files</li> <li>raw_data: a dump of the MongoDB database with all the data produced during the exploration</li> </ul>