Published September 22, 2023 | Version v1
Dataset Open

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

Creators

  • 1. Aalto University

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

 

Files

database_diazo.zip

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