CITATION.cff

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