Published January 13, 2022
| Version 1.0.0
Dataset
Open
Data Set for the Journal Article "Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis"
Description
This dataset includes the XYZ structures of the centroids of all compounds found. Charge and multiplicity are given in the comment line of each XYZ file.
Notes
This publication was created as part of NCCR Catalysis, a National Centre of Competence in Research funded by the Swiss National Science Foundation, and the Swiss Government Excellence Scholarship for Foreign Scholars and Artists.
Files
top_catal_2022_65_6_si.zip
Files
(3.1 MB)
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md5:a22532c2f1721b40bfc184809fbe7633
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11244-021-01543-9 (DOI)
Funding
- Swiss National Science Foundation
- NCCR Catalysis (phase I) 51NF40_180544