Pith Number

pith:HRIKZRLT

pith:2026:HRIKZRLTKVGCZVFJNVUBTI5PV7

not attested not anchored not stored refs resolved

A quantum chemistry dataset containing ground-state and conical-intersection structures of 260k molecules

Chao Xu, Chuqiao Feng, Jiahui Zhang, Yifei Zhu, Yingjin Ma, Zhenggang Lan

A dataset supplies ground-state and conical-intersection structures for 260,000 small molecules computed at the OM2/MRCI level.

arxiv:2605.14287 v1 · 2026-05-14 · physics.chem-ph

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\usepackage{pith}
\pithnumber{HRIKZRLTKVGCZVFJNVUBTI5PV7}

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Record completeness

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2 Internet Archive

3 Author claim open · sign in to claim

4 Citations open

5 Replications open

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The bundle contains the canonical record plus signed events. A mirror can host it anywhere and recompute the same current state with the deterministic merge algorithm.

Claims

C1strongest 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.

C2weakest 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.

C3one line summary

A new dataset supplies ground-state and conical-intersection structures plus energies for 260k small molecules computed at the OM2/MRCI level.

References

80 extracted · 80 resolved · 0 Pith anchors

[1] Domcke, W. and Yarkony, D. and K\". Conical Intersections: Electronic Structure, Dynamics & Spectroscopy , publisher =. 2004 , volume = 2004

[2] Domcke, W. and Yarkony, D. R. and K\". Conical Intersections: Theory, Computation, and Experiment , publisher =. 2011 , volume = 2011

[3] Domcke, W. and Yarkony, D. R. , title =. Annu. Rev. Phys. Chem. , year =

[4] Crespo-Otero, R. and Barbatti, M. , title =. Chem. Rev. , year =

[5] Barbatti, M. and Borin, A. C. and Ullrich, S. , title =. 2015 , doi = 2015

Formal links

2 machine-checked theorem links

Receipt and verification

First computed	2026-05-17T23:39:10.232241Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

3c50acc573554c2cd4a96d6819a3afafdb4afd451170742248c402f208ce16d6

Aliases

arxiv: 2605.14287 · arxiv_version: 2605.14287v1 · doi: 10.48550/arxiv.2605.14287 · pith_short_12: HRIKZRLTKVGC · pith_short_16: HRIKZRLTKVGCZVFJ · pith_short_8: HRIKZRLT

Agent API

Resolver JSON Graph JSON Events JSON Schema Signing key

Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/HRIKZRLTKVGCZVFJNVUBTI5PV7 \
  | jq -c '.canonical_record' \
  | python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: 3c50acc573554c2cd4a96d6819a3afafdb4afd451170742248c402f208ce16d6

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "db4a23f5623b6ae489383e605269e6ff20b98da867d9229ee53a5def2b6aa949",
    "cross_cats_sorted": [],
    "license": "http://creativecommons.org/licenses/by/4.0/",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2026-05-14T02:39:30Z",
    "title_canon_sha256": "b1bdc9d5e0833bf0f4ae5b8ea3e7acc24a8c543fef0ac053aa4751aad3a79e44"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2605.14287",
    "kind": "arxiv",
    "version": 1
  }
}