The mechanism of ruthenium-catalyzed directed C─H arylation of arenes: the key role of bis-cyclometalated intermediates (dataset)
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https://research-portal.st-andrews.ac.uk/en/datasets/08708d36-4c48-4640-bc41-660019d55faf
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15. Computed energies (au) and Cartesian coordinates of all species.
In the following:
• SCF(BP86) is the electronic energy after optimisation with the BP86 functional in MeOH solvent.
• G(298 K) is the free energy associated with that geometry
• SCF(PBE) is the corrected energy computed with the PBE functional with a the def2-tzvp basis set and including corrections for MeOH solvent and dispersion (BJD3)
提供机构：
University of St Andrews
创建时间：
2025-05-23
