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FAIR Data Table S1.a Free energies for Species 1 - 17 (see scheme 1S)
Species ΔG298, 1 atm. ΔΔG298, 1 atm.
1a -460.2558845 (-3,407.828964)b Reactants 0.0
2a -366.272639 (-3,407.828964)
4 -1060.52228 (-3,407.828964)
3a -750.070659 (-3,407.839209) Products -6.4
H2O -76.468109 (-3,407.839209)
7 -1444.306832 (-3,407.825743) 2.0
8 -1810.563502 (-3,407.809773) 12.0
9 -1350.310640 (-3,407.811428) 10.1
10 -2044.591456 (-3,407.843973) -9.4
11 -826.52806 (-3,407.828501) -
13 -2194.352987 (-3,407.811483) 11.0
14 -1133.818400 (-3,407.799174) 18.7
15 -1133.839568 (-3,407.820342) 5.4
16 -1734.103157 (-3,407.817537) 7.2
17 -2194.372096 (-3,407.830592) -1.0
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 and 1 atm. pressure for total atom sum. Click on adjacent hyperlink to load 3D interactive model