Research output per year
Research output per year
Description
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)
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)
| Date made available | 23 May 2025 |
|---|---|
| Publisher | University of St Andrews |
Research output
- 1 Article
-
The mechanism of ruthenium-catalyzed directed C─H arylation of arenes: the key role of bis-cyclometalated intermediates
Domingo-Legarda, P., Neale, S. E., Carpentier, A., McMullin, C. L., Findlay, M., Larrosa, I. & Macgregor, S. A., 6 May 2025, (E-pub ahead of print) In: Angewandte Chemie International Edition. Early View, 10 p., e202506707.Research output: Contribution to journal › Article › peer-review
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