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 Srinivasan

Description

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.

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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

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