| FAIR Data table.a Computed relative free energies | ||||
|---|---|---|---|---|
| species | Works | Fails (CF2) | FAIR DOI | |
| Reactant | -2457.068475 (0.0) | -2616.166778 (0.0) | 6248,6271 | |
| TS: Acetone extrusion | -2457.006400 (39.0) | - | 6257,- | |
| TS: 2+4 Cycloaddition | -2456.996599 (45.1) | - | 6247,5079 | |
| TS1 | -2457.044039 (15.3) | -2616.138859 (17.5) | 6284,6272 | |
| TI1 | -2457.052505 (10.0) | -2616.147695 (12.0) | 6263,6286 | |
| TS2 | -2457.033715 (21.8) {11.8} | -2616.129276 (23.5) {11.6} | 6259,6283 | |
| TI2 | - | - | 5079,5079 | |
| TS3 | -2457.034374 (21.4) | -2616.127132 (24.9) | 6261,6276 | |
| Product | -2457.086458 (-11.3) | -2616.184627 (-11.2) | 6262,6285 | |
| aThis FAIR table has a DOI 10.14469/hpc/6253. bInvoke hyperlink to load 3D-coordinates from data repository for a B3LYP+GD3BJ/Def2-TZVPP/SCRF=chloroform model. dFAIR Data persistent identifier for full dataset, resolved as e.g. https://doi.org/10.14469/hpc/6248 | ||||