Intermediates and Transition State geometries for C-H activation on neutral iron carbide clusters
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https://data.mendeley.com/datasets/psv7ff2hr2
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资源简介：
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.
创建时间：
2022-04-20
