Dataset for Modelling Reaction Mechanisms Using Density Functional Theory: Mechanism of <i>ortho</i>-Hydroxylation by High-Valent Iron-Oxo Species

<table>Schematic structure of complex [<svg height="16.225" id="M17" style="vertical-align:-0.12538pt" version="1.1" viewbox="0 0 24.75 16.225" width="24.75" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
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<g transform="matrix(.012,-0,0,-.012,15.95,7.8)"><path d="M303 0h-265v28q62 5 76 19.5t14 77.5v400q0 63 -14 77.5t-76 19.5v28h265v-28q-62 -5 -76 -19.5t-14 -77.5v-400q0 -64 14 -78t76 -19v-28z" id="x49"></path></g><g transform="matrix(.012,-0,0,-.012,20.007,7.8)"><path d="M303 0h-265v28q62 5 76 19.5t14 77.5v400q0 63 -14 77.5t-76 19.5v28h265v-28q-62 -5 -76 -19.5t-14 -77.5v-400q0 -64 14 -78t76 -19v-28z" id="x49"></path></g>
</svg>(TPA) (CH<sub>3</sub>CN)<sub>2</sub>]<sup>2+</sup>.</table>

Dataset Papers in Science

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Figure 1

Figure 1: Dataset for Modelling Reaction Mechanisms Using Density Functional Theory: Mechanism of <i>ortho</i>-Hydroxylation by High-Valent Iron-Oxo Species 

Figure 1 | Dataset for Modelling Reaction Mechanisms Using Density Functional Theory: Mechanism of ortho-Hydroxylation by High-Valent Iron-Oxo Species 