| FAIR Data table.a Computed relative free energies of cyclic chiral lactols | |||||
|---|---|---|---|---|---|
| System | isomerb | ΔΔG298 | Boltzmann Population, % | Non-covalent- interactionsc | PIDd |
| 3aa | (R,R,S) | 0.0 | 97.59 | View NCI surfaces | 5090 |
| (R,R,S) | 8.6 | 0.00 | View NCI surfaces | 5087 | |
| (R,S,S), | 10.7 | 0.00 | View NCI surfaces | 5097 | |
| (R,S,S) | 7.5 | 0.00 | View NCI surfaces | 5103 | |
| (S,R,S) | 2.8 | 0.84 | View NCI surfaces | 5085 | |
| (S,R,S) | 4.7 | 0.03 | View NCI surfaces | 5086 | |
| (S,S,S) | 2.5 | 1.54 | View NCI surfaces | 6041 | |
| (S,S,S) | 16.9 | 0.00 | View NCI surfaces | 5096 | |
| aThis FAIR table has a DOI 10.14469/hpc/6273. The overall FAIR data collection has DOI: 10.14469/hpc/5100. bInvoke hyperlink to load 3D-coordinates from data repository for a B3LYP+GD3BJ/Def2-TZVPP/SCRF=chloroform model. cNon-covalent-interaction surface. Colour code: blue=highly stabilizing, green=weakly stabilizing, yellow=weakly destabilising. dFAIR Data persistent identifier for full dataset, resolved as e.g. https://doi.org/10.14469/hpc/5090 | |||||