Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C-H Bond Dissociation

DOI10.5281/zenodo.7921253Zenodo7921253MaRDI QIDQ6716694FDOQ6716694

Dataset published at Zenodo repository.

Xijun Wang, Randall Q. Snurr, Hieu Doan

Publication date: 10 May 2023

Copyright license: Creative Commons Attribution 4.0 International

Description

Optimized geometries(in XYZ format) of methane activation over supported [M1OM2]2+ complexes where M1, M2 = Cu, Zn, Ni, Co, Fe, and Mn. SM in the file name stands for spin multiplicity. Calculations were performed using Gaussian 16 and M06-L functional. The def2-SVP basis set was used for C, O, H, whereas the def2-TZVP basis set was employed for all metal elements.

This page was built for dataset: Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C-H Bond Dissociation