{
  "abstract": "The standard enthalpy of formation of a solid, ∆fH ◦(s, 298 K), governs the detonation performance and the thermal hazard of an energetic material, yet it is measured for only a few hundred compounds, and 30 % of the compounds measured more than once carry determinations that disagree by more than 20 kJ mol−1. I report a route from a SMILES string to ∆fH ◦(s, 298 K) that returns, together with the value, a molecule-specific standard deviation calibrated against experiment. The gas-phase enthalpy is obtained from the ANI-2x neural network potential evaluated on a connectivity-based hierarchy (CBH-2, with CBH-1 fallback) isodesmic balance in which the nitro group is treated as a single pseudo-atom, without which the balance cannot be closed on a charge-separated nitrogen; a rigid-rotor harmonic-oscillator correction supplies the thermal terms. The sublimation enthalpy is a 32-descriptor additive model fitted to 229 measurements harvested from the NIST Chemistry WebBook. Two systematic shifts that survive leave-one-out validation are removed. The uncertainty is a heteroscedastic Gaussian variance model. The whole chain is validated by a nested leave-one-out procedure in which the sublimation model, the acceptance threshold, the systematic shifts and the variance model are all re-estimated without the compound they predict, and that compound’s own gas-phase reference is withheld: over 281 compounds the mean absolute error is 26.1 kJ mol−1, the mean |z| is 0.80 against 0.80 expected for a well-calibrated Gaussian, and the coverage is 71.2 % at one standard deviation and 93.6 % at two, against 68.3 % and 95.4 % expected. For scale, independent experimental determinations of the same solid deviate from their own median by 7.6 kJ mol−1 on average, so two determinations of one compound typically differ by about twice that. The procedure was applied to an inventory of 13 606 CHONFCl compounds; 13 267 (97.5 %) were predicted in 314 core-hours on a single desktop machine, the remainder being open-shell radicals outside the domain of ANI-2x. I state explicitly, and quantify, the size beyond which the uncertainty model itself extrapolates.",
  "abstract_shown": true,
  "affiliations": [
    "R&D Mediation, 71 avenue de Lattre de Tassigny, Bourges, France, F-18000"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Luc E. Brunet"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/787ymyef6hvy6.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009244/v1",
  "fulltext_url": null,
  "id": "787ymyef6hvy6",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009244/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "2211|Energetic Materials and Combustion"
    ]
  ],
  "openalex": "W7213982323",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009244/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-22",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/787ymyef6hvy6.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009244",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009244/v1"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "source:chemrxiv",
      "subfield": "general"
    }
  ],
  "title": "Solid-Phase Standard Enthalpies of Formation from SMILES with a Calibrated Per-Molecule Uncertainty: Application to a 13 606-Compound CHONFCl Inventory",
  "title_text": "Solid-Phase Standard Enthalpies of Formation from SMILES with a Calibrated Per-Molecule Uncertainty: Application to a 13 606-Compound CHONFCl Inventory",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/787ymyef6hvy6",
  "venue": "ChemRxiv",
  "versions": []
}