Intermediates and Transition State geometries for C-H activation on neutral iron carbide clusters
Published: 20 April 2022| Version 1 | DOI: 10.17632/psv7ff2hr2.1
Contributor:
Varadharajan SrinivasanDescription
This database contains all intermediates and transition state geometries obtained during the study of C-H activation on FexCy clusters in various spin channel using DFT at OPBE/def2-TZVP level of theory. The energetics and detailed discussion appears in the related publication.
Files
Steps to reproduce
All structures were optimised by Gaussian 09 using OPBE/def2-TZVP (DFT) level of theory. The details appear in the related publications.
Institutions
Shell India Markets Private Limited, Indian Institute of Science Education and Research Bhopal
Categories
Catalysis, Density Functional Theory Study, C-H Bond Activation