## Web Table 1. Calculated relative free energies of species Scheme 6.

System | Relative free energy {ΔG‡}a | Digital Repositoryb
--- | --- | ---
| 8.0 | 10042/to-11762
| 0.0 | 10042/to-11748
| 17.0 | 10042/to-11747
| 57.2 | 10042/to-8533
| 13.5 | 10042/to-8577
| 8.3 | 10042/to-8576
| 5.9 | 10042/to-8574
| -35.2 | 10042/to-11749
| 7.2 | 10042/to-11763
| -20.1 | 10042/to-11752
| -33.7 | 10042/to-11753
| -56.8 | 10042/to-11754

aRequires a Java-enabled browser to view 3D models.Geometries optimized at the ωB97XD/6-311G(d,p)/SCRF(CPCM,solvent=ethanol) level. bFull details available via the link to the digital repository entry.