interactionsc
| FAIR Data table.a Computed relative free energies of cyclic chiral lactols | |||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| System | isomerb | ΔΔG298 | Non-covalent- interactionsc | PIDd | |||||||||||||||||||
| 1 | (R,S), N eq | 0.00 | NCI | 5079 | |||||||||||||||||||
| (R,S), N ax | 4.80 | NCI | 5077 | ||||||||||||||||||||
| (S,S), N eq | 4.49 | NCI | 5083 | ||||||||||||||||||||
| (S,S), N ax | 10.95 | NCI | 5082 | ||||||||||||||||||||
| 2 | (R,S,S) | 7.49 | NCI | 5103 | |||||||||||||||||||
| (R,S,S), | 6.09 | NCI | 5097 | ||||||||||||||||||||
| (R,R,S) | 0.0 | NCI | 5090 | ||||||||||||||||||||
| (R,R,S) | 8.62 | NCI | 5087 | ||||||||||||||||||||
| 3 | (S,R,S) | 2.82 | NCI | 5085 | |||||||||||||||||||
(
| 3 | (S,R,S) |
+4.73 |
NCI |
5086 | (S,S,S) |
0.0 |
NCI |
5092 | (S,S,S) |
12.28 |
NCI |
5096 | 4 | (S,S,R,R,S) |
2.86 |
NCI
| 5104 | 5 | (S,S,R,S,S) |
0.00 |
NCI
| 5094 | |
| aThis FAIR table has a DOI 10.14469/hpc/5099. 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. dRDM (Research data management) persistent identifier for full dataset, resolved as e.g. https://doi.org/10.14469/hpc/5082 | |||||||||||||||||||||||