| FAIR Data Table S1.a Free energies for | |||||||
|---|---|---|---|---|---|---|---|
| Species | ΔG298 | ΔΔG298 | |||||
| 1a | -460.2558845 (-3,407.828964)b | - | |||||
| 2a | -366.272639 (-3,407.828964) | ||||||
| 3a | -750.070659 (-3,407.828964) | ||||||
| H2O | -76.468109 (-3,407.828964) | ||||||
| 4 | -1060.52228 (-3,407.828964) | 0.0 | |||||
| 7 | -1444.306832 (-3,407.825743) | 2.2 | |||||
| 8 | -1810.563502 (-3,407.809773) | 12.0 | |||||
| 9 | -1350.310640 (-3,407.811428) | 10.6 | |||||
| 10 | -2044.591456 (-3,407.843973) | -9.4 | |||||
| 11 | -826.52806 | - | |||||
| 13 | ??? | - | |||||
| aCalculations at the B3LYP+GD3+BJ/Def2-TZVPP/SCRF=toluene level, data repository collection DOI: 10.14469/hpc/12480 for full details of calculation. This table has DOI: 10.14469/hpc/12497. R=PhCH2, R' = p-MeArCH2. bΔG298 for total atom sum. | |||||||