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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