Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning"
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Date
2023-09-13Type
- Other Research Data
ETH Bibliography
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Abstract
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 Show more
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Publisher
CERNOrganisational unit
03736 - Reiher, Markus / Reiher, Markus
Related publications and datasets
Is supplement to: https://doi.org/10.3929/ethz-b-000629361
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ETH Bibliography
yes
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