Intermediates and Transition State geometries for C-H activation on neutral iron carbide clusters
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.
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.