Datasets:
| cff-version: 1.2.0 | |
| message: "If you use the TRIP50 benchmark, please cite the original publication." | |
| type: dataset | |
| title: "TRIP50: a benchmark of triplet-state organic reactions" | |
| authors: | |
| - family-names: "Hughes" | |
| given-names: "William B." | |
| - family-names: "Popescu" | |
| given-names: "Mihai V." | |
| - family-names: "Paton" | |
| given-names: "Robert S." | |
| doi: "10.1021/acs.jctc.6c00144" | |
| year: 2026 | |
| url: "https://huggingface.co/datasets/patonlab/trip50" | |
| license: CC-BY-4.0 | |
| preferred-citation: | |
| type: article | |
| title: "Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Data Set" | |
| authors: | |
| - family-names: "Hughes" | |
| given-names: "William B." | |
| - family-names: "Popescu" | |
| given-names: "Mihai V." | |
| - family-names: "Paton" | |
| given-names: "Robert S." | |
| journal: "Journal of Chemical Theory and Computation" | |
| volume: 22 | |
| start: 3530 | |
| end: 3542 | |
| doi: "10.1021/acs.jctc.6c00144" | |
| year: 2026 | |