{
  "model": "Hchain",
  "lattice": "chain",
  "n_sites": 50,
  "boundary": "O",
  "params": {
    "N_up": 25,
    "N_dn": 25,
    "R": 1.6,
    "basis": "cc-pVDZ"
  },
  "instance_id": "Hchain/chain_50_O_R1.6_ccpvdz",
  "rows": [
    {
      "energy": -27.6957,
      "sigma": 0.0007,
      "energy_variance": null,
      "dof": 50,
      "einf": null,
      "v_score": null,
      "method": "ph-AFQMC",
      "ansatz": null,
      "method_detail": "",
      "method_as_published": "AFQMC [phaseless]",
      "family": "AFQMC / GFMC",
      "bound_type": "projected",
      "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-27.6957 0.0007 (total for N = 50; second number the stated uncertainty)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/AFQMC_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "arXiv:1705.01608v2 (6 Nov 2017, sources/1705.01608.txt and .pdf) and journal PRX 7, 031059 (sources/1705.01608-PhysRevX.7.031059.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, raw files re-fetched from raw.githubusercontent.com (all HTTP 200) and compared with the committed TSV; node scripts compare.mjs, gap.mjs, others.mjs in this folder",
          "location": "dataset file N_50_OBC/R_1.6/AFQMC_basis-DZ",
          "reported_as": "-27.6957 0.0007",
          "conversion": "-27.6957 Eh total (file stores the total, nuclear repulsion included); per atom -27.6957 / 50 = -0.55391400; sigma 0.0007 total = 0.0000140000 per atom",
          "note": "mechanical match: raw GitHub file = committed TSV = reported_as; eps*N and sigma*N reproduce the file to 1e-9; N_up = N_dn = N/2, OBC chain, basis token matches the file's basis key; method AFQMC phaseless, projected, sampled (RULES §13.4); no DMRG or FCI on this instance to test against; number printed only in the dataset; the paper's tables print H10 and TDL values only (searched both texts for the total and the 5-decimal per-atom value: only coincidental TDL-table matches); no duplicate row on the instance (no other AFQMC row in the sweep file; track 3 has no data/Hchain files)",
          "secondary_of": null,
          "source_entry": "h-motta17-afqmc-c2#35 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -27.558317,
      "sigma": null,
      "energy_variance": null,
      "dof": 50,
      "einf": null,
      "v_score": null,
      "method": "DMET",
      "ansatz": null,
      "method_detail": "fragment of 2 atoms",
      "method_as_published": "DMET [fragment of 2 atoms]",
      "family": "other",
      "bound_type": "projected",
      "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-27.558317 (total for N = 50)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/DMET_2_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2dd2a471bbde3f3c4952cc3d2432ea (commit 2017-10-09 by the first author), fetched fresh from raw.githubusercontent.com on 2026-10-24 and compared with sources/1705.01608-data-b99a183.tsv; method text: PRX 7, 031059 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 text, Appendix A 3 a",
          "location": "file N_50_OBC/R_1.6/DMET_2_basis-DZ (single number, total energy in Hartree with nuclear repulsion)",
          "reported_as": "-27.558317 (total, Hartree, N = 50)",
          "conversion": "-27.558317 / 50 = -0.5511663400 Ha per atom; stored eps x N = -27.558317 (difference 0.0e+0)",
          "note": "N = 50, open chain, R = 1.6 bohr, cc-pVDZ, N_up = N_dn = 25, DMET[2] with FCI solver; bound_type projected (RULES 13.4); no sigma (deterministic). Number first printed in the dataset; not printed in the journal or arXiv v2 tables (text search of both). No other row with this value on the instance; data/Hchain does not exist (track 3 held), so no cross-batch duplicate.",
          "secondary_of": null,
          "source_entry": "h-motta17-dmet-c2#39 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-27.558317 (total for N = 50)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/DMET_2_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference",
          "checked_on": "2026-10-20",
          "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).",
          "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json"
        }
      ]
    },
    {
      "energy": -27.744215,
      "sigma": null,
      "energy_variance": null,
      "dof": 50,
      "einf": null,
      "v_score": null,
      "method": "DMET",
      "ansatz": null,
      "method_detail": "fragment of 5 atoms, DMRG (D = 1000) solver",
      "method_as_published": "DMET [fragment of 5 atoms, DMRG (D = 1000) solver]",
      "family": "other",
      "bound_type": "projected",
      "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-27.744215 (total for N = 50)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/DMET_5_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null
      },
      "corrections": [
        {
          "field": "method_detail",
          "from": "fragment of 5 atoms",
          "to": "fragment of 5 atoms, DMRG (D = 1000) solver",
          "checked_on": "2026-10-24",
          "reported_as": "-27.744215",
          "location": "Appendix A 3 a (journal p. 031059-16; arXiv v2 text line 1056-1062)",
          "version_read": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2dd2a471bbde3f3c4952cc3d2432ea (commit 2017-10-09 by the first author), fetched fresh from raw.githubusercontent.com on 2026-10-24 and compared with sources/1705.01608-data-b99a183.tsv; method text: PRX 7, 031059 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 text, Appendix A 3 a",
          "conversion": "none (method field)",
          "reason": "The paper states: \"Our DMET results are reported using FCI as a solver for STO-6G basis calculations and larger basis calculations with fragments of size 2. Other calculations use DMRG as a solver using a bond dimension of D = 1000.\" DMET[5] in cc-pVDZ is the only case with an approximate (DMRG) solver; the method string should say so.",
          "source_entry": "h-motta17-dmet-c2#42 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)"
        }
      ]
    },
    {
      "energy": -27.67699,
      "sigma": null,
      "energy_variance": null,
      "dof": 50,
      "einf": null,
      "v_score": null,
      "method": "RCCSD(T)",
      "ansatz": null,
      "method_detail": "",
      "method_as_published": "RCCSD(T)",
      "family": "FCIQMC / CC",
      "bound_type": "approximate",
      "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-27.67699 (total for N = 50)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/RCCSD(T)_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2dd2a471bbde3f3c4952cc3d2432ea (2017-10-09, authors' upload, CC BY 4.0): raw file fetched fresh from raw.githubusercontent.com on 2026-10-24 (sources/1705.01608-data-raw-rccsd-t.json, out/h-motta17-rccsd-t--c1/fetch_raw.mjs) and compared byte-for-byte with the committed TSV qmbl-wt-hydrogen/sources/1705.01608-data-b99a183.tsv (compare.py); conventions from journal Phys. Rev. X 7, 031059 (2017; published 2017-09-28, corrected 2021-03-24), publisher PDF text qmbl-wt-hydrogen/sources/1705.01608-PhysRevX.7.031059.txt; arXiv:1705.01608v2 (dated 2017-11-08, PDF stamp 'arXiv:1705.01608v2'), sources/1705.01608.txt; table cells parsed with python (out/h-motta17-rccsd-t--c1/compare.py)",
          "location": "dataset file N_50_OBC/R_1.6/RCCSD(T)_basis-DZ (the paper prints no finite-basis RCCSD(T) value for this N and basis: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI thermodynamic limit)",
          "reported_as": "-27.67699 (Hartree, total for N = 50, nuclear repulsion included)",
          "conversion": "total as printed; per atom -27.67699 / 50 = -0.553539800 = stored eps -0.5535398",
          "note": "RCCSD(T) on an RHF reference (Sec. III, journal lines 226-229; App. A 1, PySCF, journal lines 806-820); open equispaced chain, R in bohr, neutral, N_up = N_dn = N/2 (lowest-energy RHF determinant); bound_type approximate per RULES §13.4 (CCSD(T), provisional 2026-10-21); no sigma for a finite-basis deterministic energy",
          "secondary_of": null,
          "source_entry": "h-motta17-rccsd-t--c1#88 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-27.67699 (total for N = 50)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/RCCSD(T)_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference",
          "checked_on": "2026-10-20",
          "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).",
          "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json"
        }
      ]
    },
    {
      "energy": -27.63536,
      "sigma": null,
      "energy_variance": null,
      "dof": 50,
      "einf": null,
      "v_score": null,
      "method": "RCCSD",
      "ansatz": null,
      "method_detail": "",
      "method_as_published": "RCCSD",
      "family": "FCIQMC / CC",
      "bound_type": "projected",
      "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-27.63536 (total for N = 50)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/RCCSD_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "journal PRX 7, 031059 (2017) publisher PDF, pypdf layout extraction (raw/journal-layout.txt), cross-read with the project text sources/1705.01608-PhysRevX.7.031059.txt; arXiv:1705.01608v2 PDF (dated November 8, 2017), pypdf layout (raw/arxiv-layout.txt) and sources/1705.01608.txt; data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, files fetched raw from GitHub 2026-10-24 (raw/rccsd-files-b99a183.json) and compared with sources/1705.01608-data-b99a183.tsv by check.mjs",
          "location": "dataset file N_50_OBC/R_1.6/RCCSD_basis-DZ (github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183, 2017-10-09, uploaded by the authors); raw GitHub content '-27.63536<nbsp>' equals the committed TSV line",
          "reported_as": "-27.63536 (file content, total for N = 50, Hartree)",
          "conversion": "stored eps -0.5527072 x 50 = -27.63536 = file value; -27.63536 / 50 = -0.55270720 per atom",
          "note": "Instance agrees: equally spaced H50 chain, open (finite molecule), R = 1.6 bohr, dataset basis label DZ = cc-pVDZ (README basis list), N_up = N_dn = 25. Number first printed in the dataset, cited to it with the paper as method reference (RULES 8); the paper prints no finite-basis RCCSD table for N = 50. bound_type projected (RULES 13.4), sampled false, sigma null (file holds one number) agree. Same-instance dataset values: AFQMC -27.6957; the row is above every DMRG/AFQMC/MRCI+Q value on the instance. Duplicate scan: no data/Hchain file exists (track 3 held); no row from another batch on this instance carries this number.",
          "secondary_of": null,
          "source_entry": "h-motta17-rccsd-c1#86 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-27.63536 (total for N = 50)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/RCCSD_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference",
          "checked_on": "2026-10-20",
          "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).",
          "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json"
        }
      ]
    },
    {
      "energy": -26.4836463,
      "sigma": null,
      "energy_variance": null,
      "dof": 50,
      "einf": null,
      "v_score": null,
      "method": "HF",
      "ansatz": null,
      "method_detail": "restricted",
      "method_as_published": "RHF",
      "family": "mean field",
      "bound_type": "variational",
      "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-26.4836463 (total for N = 50)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/RHF_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183 (raw files re-fetched 2026-10-24 into sources/hydrogen-benchmark-PRX-b99a183-rhf/, content-identical (after trimming the trailing newline) to sources/1705.01608-data-b99a183.tsv); paper read as journal text PRX 7, 031059 and arXiv:1705.01608v2",
          "location": "dataset file N_50_OBC/R_1.6/RHF_basis-DZ",
          "reported_as": "-26.4836463 (file content, Hartree, total for N = 50; no error bar in the file)",
          "conversion": "stored as the total: -26.4836463; per atom -26.4836463 / 50 = -0.529672926",
          "note": "TSV and raw file content agree; instance N = 50, open chain, R = 1.6 bohr, cc-pVDZ (README: DZ = cc-pVDZ), N_up = N_dn = 25 (closed-shell RHF of the neutral chain); total in Hartree with nuclear repulsion (dataset convention, checked on H10 STO-6G RHF against pyscf to 3e-6 and on H50 STO-6G against Hachmann 2006 E_RHF totals); RHF lies above UHF in the same basis and below the next-smaller basis; bound_type variational, sigma null, peer_reviewed true; number first printed in the dataset (paper prints no finite-N RHF for N = 30/50), so dataset citation is right. Basis increments per atom are family-consistent with N = 10/30/50.",
          "secondary_of": null,
          "source_entry": "h-motta17-rhf-c2#37 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-26.4836463 (total for N = 50)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/RHF_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference",
          "checked_on": "2026-10-20",
          "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).",
          "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json"
        }
      ]
    },
    {
      "energy": -27.66241,
      "sigma": null,
      "energy_variance": null,
      "dof": 50,
      "einf": null,
      "v_score": null,
      "method": "UCCSD(T)",
      "ansatz": null,
      "method_detail": "",
      "method_as_published": "UCCSD(T)",
      "family": "FCIQMC / CC",
      "bound_type": "approximate",
      "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-27.66241 (total for N = 50)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/UCCSD(T)_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2dd2a471bbde3f3c4952cc3d2432ea (2017-10-09, repository HEAD on 2026-10-24, README: CC BY 4.0); all 90 UCCSD(T)_* files fetched raw from GitHub (sources/1705.01608-data-raw-uccsd-t.json, out/h-motta17-uccsd-t-/fetch_raw.mjs), byte-equal to the committed TSV qmbl-wt-hydrogen/sources/1705.01608-data-b99a183.tsv; comparison by out/h-motta17-uccsd-t-/check.py; conventions from journal Phys. Rev. X 7, 031059 (2017; published 2017-09-28, corrected 2021-03-24), publisher PDF text qmbl-wt-hydrogen/sources/1705.01608-PhysRevX.7.031059.txt; arXiv:1705.01608v2 (dated November 8, 2017), qmbl-wt-hydrogen/sources/1705.01608.txt",
          "location": "dataset file N_50_OBC/R_1.6/UCCSD(T)_basis-DZ (the paper prints no UCCSD(T) value for N = 50 in basis cc-pVDZ: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI the thermodynamic limit)",
          "reported_as": "-27.66241 (Hartree, total for N = 50, nuclear repulsion included)",
          "conversion": "total as printed; per atom -27.66241 / 50 = -0.553248200 = stored eps -0.5532482000000001",
          "note": "UCCSD(T) = CCSD with perturbative triples on a UHF reference (journal Sec. III lines 234-237: 'using UHF as a reference state'; dataset README: 'unrestricted coupled-cluster ... perturbative treatment of triples'); PySCF (App. A a); open equispaced chain, N = 50, R = 1.6 bohr, neutral, N_up = N_dn = N/2 (Sec. II), basis cc-pVDZ; total energy in Hartree with nuclear repulsion (C1/C2 card); bound_type approximate per RULES 13.4 (CCSD(T) provisional 2026-10-21); deterministic, no sigma; no duplicate in qmbl-wt-hydrogen/data/ (no Hchain model there: track 3 not loaded); UHF lies 53.4 mHa below RHF here and UCCSD(T) 14.6 mHa above RCCSD(T), the pattern of every broken-symmetry pair in the dataset (refscan.py)",
          "secondary_of": null,
          "source_entry": "h-motta17-uccsd-t-#77 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-27.66241 (total for N = 50)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/UCCSD(T)_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference",
          "checked_on": "2026-10-20",
          "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).",
          "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json"
        }
      ]
    },
    {
      "energy": -27.62242,
      "sigma": null,
      "energy_variance": null,
      "dof": 50,
      "einf": null,
      "v_score": null,
      "method": "UCCSD",
      "ansatz": null,
      "method_detail": "",
      "method_as_published": "UCCSD",
      "family": "FCIQMC / CC",
      "bound_type": "projected",
      "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-27.62242 (total for N = 50)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/UCCSD_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "journal PDF PRX 7, 031059 (2017) (sources/1705.01608-PhysRevX.7.031059.pdf) and arXiv:1705.01608v2 PDF (dated November 8, 2017), both extracted with pypdf layout mode (out/h-motta17-uccsd-c1/raw/*-layout.txt); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, every UCCSD_* file fetched raw from GitHub on 2026-10-24 (raw/uccsd-files-b99a183.json), byte-equal to the committed TSV",
          "location": "data repository file N_50_OBC/R_1.6/UCCSD_basis-DZ (the paper prints no finite-basis UCCSD value for N = 50 in cc-pVDZ: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI thermodynamic limit)",
          "reported_as": "-27.62242 (total, Hartree)",
          "conversion": "stored per atom -0.5524484000000001 x 50 = -27.62242; equals the file value",
          "note": "UCCSD - RCCSD = 12.94 mHa total (broken-symmetry UHF reference); N_up = N_dn = N/2, OBC, R in bohr, total with nuclear repulsion, bound_type and peer_reviewed agree; no data/Hchain file exists (track 3 held); no row from another batch on this instance carries this number",
          "secondary_of": null,
          "source_entry": "h-motta17-uccsd-c1#88 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-27.62242 (total for N = 50)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/UCCSD_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference",
          "checked_on": "2026-10-20",
          "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).",
          "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json"
        }
      ]
    },
    {
      "energy": -26.537047,
      "sigma": null,
      "energy_variance": null,
      "dof": 50,
      "einf": null,
      "v_score": null,
      "method": "HF",
      "ansatz": null,
      "method_detail": "unrestricted",
      "method_as_published": "UHF",
      "family": "mean field",
      "bound_type": "variational",
      "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-26.537047 (total for N = 50)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/UHF_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (data commit d54c7fa by the first author, 2017-10-09; b99a183 is a README update minutes later and still HEAD on 2026-10-24); raw UHF files re-fetched 2026-10-24 into sources/hydrogen-benchmark-PRX-b99a183-uhf/ and sources/1705.01608-data-raw-uhf-c2.json, identical to sources/1705.01608-data-b99a183.tsv for all 70 files; paper read as journal text PRX 7, 031059 (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 text",
          "location": "dataset file N_50_OBC/R_1.6/UHF_basis-DZ",
          "reported_as": "-26.537047 (file content, Hartree, total for N = 50; no error bar in the file)",
          "conversion": "stored as the total: -26.537047; per atom -26.537047 / 50 = -0.530740940",
          "note": "TSV and raw file agree; instance N = 50, open chain, R = 1.6 bohr, cc-pVDZ (README: DZ = cc-pVDZ), N_up = N_dn = 25 (paper: N_up = N_dn = N/2); total in Hartree with nuclear repulsion (dataset convention: N_10 R_1.8 UHF_basis-STO -5.27744870209 / 10 = -0.527745 = Table II UHF column, journal and arXiv v2); UHF 1.068 mEh per atom below RHF of the same basis and below the next-smaller basis; bound_type variational (Table I: HF variational 'Yes'; RULES §13.4), sigma null (file holds one number), peer_reviewed true, number first printed in the dataset (the paper prints finite-N UHF only for H10), so the dataset citation is right; no duplicate on the instance (no other UHF row; data/ has no Hchain directory). Cross-check: a 3-point exponential CBS fit of the TZ/QZ/5Z files, (E50 - E30)/20, reproduces Table VI's TDL UHF column to <= 2.6e-5 Eh per atom at every R >= 1.4; end shift E50/50 - E30/30 is basis-independent at this R (STO 0.35, DZ 0.52, TZ 0.50, QZ 0.50, 5Z 0.50 mEh).",
          "secondary_of": null,
          "source_entry": "h-motta17-uhf-c2#42 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-26.537047 (total for N = 50)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_50_OBC/R_1.6/UHF_basis-DZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference",
          "checked_on": "2026-10-20",
          "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).",
          "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json"
        }
      ]
    }
  ],
  "url": "https://qmbl.org/i/Hchain/chain_50_O_R1.6_ccpvdz/",
  "per_site_divisor": 50,
  "per_site_label": "E/N (Ha)",
  "best": {
    "exact": null,
    "variational": {
      "energy": -26.537047,
      "sigma": null,
      "method": "HF",
      "ansatz": null,
      "method_detail": "unrestricted",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "bound_type": "variational",
      "energy_per_site": -0.53074094
    },
    "projected": {
      "energy": -27.744215,
      "sigma": null,
      "method": "DMET",
      "ansatz": null,
      "method_detail": "fragment of 5 atoms, DMRG (D = 1000) solver",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "bound_type": "projected",
      "energy_per_site": -0.5548843
    },
    "extrapolated": null,
    "approximate": {
      "energy": -27.67699,
      "sigma": null,
      "method": "RCCSD(T)",
      "ansatz": null,
      "method_detail": "",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "bound_type": "approximate",
      "energy_per_site": -0.5535398
    },
    "below_exact": []
  },
  "no_best_reason": null,
  "record": {
    "energy": -27.744215,
    "sigma": null,
    "method": "DMET",
    "ansatz": null,
    "method_detail": "fragment of 5 atoms, DMRG (D = 1000) solver",
    "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
    "bound_type": "projected",
    "energy_per_site": -0.5548843
  },
  "no_record_reason": null
}