Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study

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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

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Publiceringsår

2023

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Upphovspersoner

Aalto-universitetet

Department of Chemistry and Materials Science

Arsalan Hashemi Petrudi - Upphovsperson

Kari Laasonen - Upphovsperson

Kaveh Farshadfar - Upphovsperson

Reza Khakpour - Upphovsperson

Zenodo - Utgivare

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Kemi

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Creative Commons Attribution 4.0 International (CC BY 4.0)

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