{"paper":{"title":"A quantum chemistry dataset containing ground-state and conical-intersection structures of 260k molecules","license":"http://creativecommons.org/licenses/by/4.0/","headline":"A dataset supplies ground-state and conical-intersection structures for 260,000 small molecules computed at the OM2/MRCI level.","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Chao Xu, Chuqiao Feng, Jiahui Zhang, Yifei Zhu, Yingjin Ma, Zhenggang Lan","submitted_at":"2026-05-14T02:39:30Z","abstract_excerpt":"Conical intersections play central roles in photoinduced reactions. However, comprehensive conical-intersection datasets that could advance our understanding of excited-state reaction processes remain scarce. To address this gap, we constructed a quantum chemistry dataset containing ground-state and conical-intersection structures of small molecules (up to ten heavy atoms: C, N, O, F). Ground-state geometries were optimized at the semi-empirical OM2 level, with single-point energies calculated at the OM2/MRCI level. Conical-intersection geometries and energies were also computed at the OM2/MRC"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"we constructed a quantum chemistry dataset containing ground-state and conical-intersection structures of small molecules (up to ten heavy atoms: C, N, O, F). Ground-state geometries were optimized at the semi-empirical OM2 level, with single-point energies calculated at the OM2/MRCI level. Conical-intersection geometries and energies were also computed at the OM2/MRCI level.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"The OM2/MRCI semi-empirical level supplies sufficiently accurate geometries and relative energies for conical intersections across the full chemical space of the 260k molecules, an assumption whose validity is not demonstrated against higher-level reference calculations in the provided abstract.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"A new dataset supplies ground-state and conical-intersection structures plus energies for 260k small molecules computed at the OM2/MRCI level.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"A dataset supplies ground-state and conical-intersection structures for 260,000 small molecules computed at the OM2/MRCI level.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"e996240e30ff2fafe6669026394c8ee319549b47dca11360697105c62e73d64a"},"source":{"id":"2605.14287","kind":"arxiv","version":1},"verdict":{"id":"03c2dc1c-c756-4547-9037-3ba78296bffd","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-15T02:31:29.742854Z","strongest_claim":"we constructed a quantum chemistry dataset containing ground-state and conical-intersection structures of small molecules (up to ten heavy atoms: C, N, O, F). Ground-state geometries were optimized at the semi-empirical OM2 level, with single-point energies calculated at the OM2/MRCI level. Conical-intersection geometries and energies were also computed at the OM2/MRCI level.","one_line_summary":"A new dataset supplies ground-state and conical-intersection structures plus energies for 260k small molecules computed at the OM2/MRCI level.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"The OM2/MRCI semi-empirical level supplies sufficiently accurate geometries and relative energies for conical intersections across the full chemical space of the 260k molecules, an assumption whose validity is not demonstrated against higher-level reference calculations in the provided abstract.","pith_extraction_headline":"A dataset supplies ground-state and conical-intersection structures for 260,000 small molecules computed at the OM2/MRCI level."},"references":{"count":80,"sample":[{"doi":"","year":2004,"title":"Domcke, W. and Yarkony, D. and K\\\". Conical Intersections: Electronic Structure, Dynamics & Spectroscopy , publisher =. 2004 , volume =","work_id":"e1d8853e-c8c6-4429-916c-b8032b44a0d2","ref_index":1,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":2011,"title":"Domcke, W. and Yarkony, D. R. and K\\\". Conical Intersections: Theory, Computation, and Experiment , publisher =. 2011 , volume =","work_id":"5a7316ec-f772-44c9-8140-0968ed04e7ae","ref_index":2,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":null,"title":"Domcke, W. and Yarkony, D. R. , title =. Annu. Rev. Phys. Chem. , year =","work_id":"6c1ed1ad-7c45-40f9-b2e0-08571deb33c5","ref_index":3,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":null,"title":"Crespo-Otero, R. and Barbatti, M. , title =. Chem. Rev. , year =","work_id":"0e6dfa78-1aa9-4391-b0d3-1538f1d96ac6","ref_index":4,"cited_arxiv_id":"","is_internal_anchor":false},{"doi":"","year":2015,"title":"Barbatti, M. and Borin, A. C. and Ullrich, S. , title =. 2015 , doi =","work_id":"63fe3be5-f325-4a4e-a60b-ff4e596775c6","ref_index":5,"cited_arxiv_id":"","is_internal_anchor":false}],"resolved_work":80,"snapshot_sha256":"19469ab273cf893f7e60d0803529b489f89f0811ee3f0946eda399d147d300bf","internal_anchors":0},"formal_canon":{"evidence_count":2,"snapshot_sha256":"d33e79c842e1fb244a81bf56c0c66b1e7abf60380bc5a182836dffc763eaf188"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}