Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study
Description
Total potential (E) and Thermal correction to Gibbs Free Energies obtained using SMD/M06-2X/def2-TZVP//SMD/M06-2X/6-31G(d) level of theory in dichloroethane and Cartesian coordinates for all of the calculated structures. dataset Python Machine Learning Script
Show moreYear of publication
2023
Authors
Department of Chemistry and Materials Science
Arsalan Hashemi Petrudi 
Kari Laasonen
Kaveh Farshadfar
Reza Khakpour
Zenodo - Publisher
Other information
Fields of science
Chemical sciences
Open access
Open
License
Creative Commons Attribution 4.0 International (CC BY 4.0)