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

This data set contains all data produced when exploring the Williamson ether synthesis starting from iodoethane and phenol.

The set is structures as follows:

analysis: Contains the script used to analyze the exploration and the output of said script

check_barrier: Contains the output of the manual calculations done to check the barrier of the reaction

exploration: Contains the scripts used to initialize and carry out the exploration as well as the two starting structures as XYZ files

raw_data: a dump of the MongoDB database with all the data produced during the exploration