| FAIR Data Table S1.a Free energies for Cyclisation of (6-phenyl-2-oxaspiro[3.3]heptan-6-yl)methanamine (4) to ((1s,5s)-5-methyl-3-azabicyclo[3.1.1]heptan-1-yl)methanol (3a) | |||||||
|---|---|---|---|---|---|---|---|
| Species | ΔG298 Model (a) | ΔG298 Model (b) | |||||
| Reactant, ωB97XD/Def2-SVPP | 0.0b (-921.696444) | 0.0b (-1297.194873) | |||||
| Reactant, ωB97XD/Def2-TZVPP | 0.0 (-922.804663) | 0.0 (-1298.715994) | |||||
| TS1/TS4, ωB97XD/Def2-SVPP | 32.9 (-921.644033) | 24.9 (-1297.155179) | |||||
| TS1/TS4, ωB97XD/Def2-TZVPP | 32.0 (-922.753680) | 26.9 (-1298.673141) | |||||
| TS2, ωB97XD/Def2-TZVPP | 6.7 (-922.793933) | - | |||||
| TS3, ωB97XD/Def2-TZVPP | 6.7 (-922.793943) | - | |||||
| Product, B97XD/Def2-TZVPP | -22.2 (-922.839984) | -41.0 (-1298.781321) | |||||
| aCalculations at the ωB97XD/Def2-TZVPP(Def2-SVPP)/SCRF=thf level, data repository collection DOI: 10.14469/hpc/11474 for full details of calculation. This table has DOI: 10.14469/hpc/11654. bRelative ΔG298 values in kcal/mol, with link to interactive 3D model. Total ΔG298 values in parentheses in Hartree, with link to data repository entry. | |||||||