{
  "model": "Hchain",
  "lattice": "chain",
  "n_sites": 10,
  "boundary": "O",
  "params": {
    "N_up": 5,
    "N_dn": 5,
    "R": 3.6,
    "basis": "none"
  },
  "instance_id": "Hchain/chain_10_O_R3.6_none",
  "rows": [
    {
      "energy": -5.15686,
      "sigma": 0.0009,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "ph-AFQMC",
      "ansatz": null,
      "method_detail": "multi-determinant trial (spinon excitations on the UHF state, k = 2); extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "AFQMC [phaseless, multi-determinant trial (spinon excitations on the UHF state, k = 2); extrapolated: complete basis set]",
      "family": "AFQMC / GFMC",
      "bound_type": "extrapolated",
      "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.51568(9) per atom",
        "note": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/AFQMC_CBS: -5.15686 0.000895438 | 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": "phaseless; extrapolated: complete basis set",
          "to": "phaseless, multi-determinant trial (spinon excitations on the UHF state, k = 2); extrapolated: complete basis set",
          "checked_on": "2026-10-24",
          "reported_as": "-0.51568(9) per atom",
          "location": "Table III (first block), R = 3.6 row, AFQMC column (journal p. 031059-20); method from Appendix A",
          "version_read": "PRX 7, 031059 (2017), journal text sources/1705.01608-PhysRevX.7.031059.txt (published 2017-09-28, corrected 2021-03-24); arXiv:1705.01608v2 (dated 2017-11-08), sources/1705.01608.txt; dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183 (data committed in d54c7fa, 2017-10-09, by the first author)",
          "conversion": "none (method string only)",
          "reason": "Appendix A (p. 031059-15): \"For the two largest bond lengths (R = 3.2 and 3.6), motivated by the analogy between the H chain and the Heisenberg model, we employ in this work a new form of trial wave function, a linear combination of spinon excitations on top of the UHF state [...] We use k = 1, 2 for R = 3.2, 3.6, respectively.\" Sec. IV B (p. 031059-8): \"In AFQMC, a multideterminant trial wave function is used in the dissociation region (last two points, R > 3) as discussed in Sec. A, which improves its accuracy by ~0.36 mEHa over that with the UHF trial wave function (shown as half filled red circles).\" The dataset's AFQMC_CBS value lies above the single-determinant (AFQMC-SD) cc-pV5Z value and below the multi-determinant (AFQMC-MD) one: CBS -5.15686 vs MD 5Z -5.1568, SD 5Z -5.1584; a basis-set limit cannot sit above its own 5Z value, so the CBS number is the extrapolation of the MD series.",
          "source_entry": "h-motta17-afqmc-c1#70 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)"
        },
        {
          "field": "energy",
          "from": -5.1568,
          "to": -5.15686,
          "checked_on": "2026-10-24",
          "reported_as": "-0.51568(9) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (sources/1705.01608-data-b99a183.tsv), file N_10_OBC/R_3.6/AFQMC_CBS",
          "conversion": "repository total -5.15686 / 10 = -0.515686 per atom; the printed -0.51568 is that value truncated to 5 decimals, not rounded; per atom -0.51568 -> -0.515686, stored as totals (x 10)",
          "reason": "Ruling 1 (2026-10-24): where the paper's table truncates and the authors' data repository prints more digits, the row stores the repository digits; the printed value stays as reported_as.",
          "source_entry": "ruling 1, 2026-10-24"
        }
      ]
    },
    {
      "energy": -5.1612,
      "sigma": 0.0009,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "DMET",
      "ansatz": null,
      "method_detail": "fragment of 2 atoms; extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "DMET [fragment of 2 atoms; extrapolated: complete basis set]",
      "family": "other",
      "bound_type": "extrapolated",
      "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.51612(9) per atom",
        "note": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/DMET_2_CBS: -5.16118 0.000955347 | 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
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.51612(9) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/DMET_2_CBS: -5.16118 0.000955347",
          "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": -5.15571,
      "sigma": 0.00007,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "LR-DMC",
      "ansatz": "AGP",
      "method_detail": "cc-pVTZ trial basis",
      "method_as_published": "LR-DMC [AGP trial state, cc-pVTZ trial basis]",
      "family": "DMC",
      "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": "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": "-0.515571(7) per atom",
        "note": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/LRDMC_AGP_basis-TZ: -5.15570628627727 7.421204351732657E-005 | 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": "PRX 7, 031059 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608 text (sources/1705.01608.txt), regex parse in node; dataset github.com/simonsfoundation/hydrogen-benchmark-PRX b99a183 raw file fetched from raw.githubusercontent.com and the committed TSV",
          "location": "Table III (first block, H10 CBS), row R = 3.6, column LR-DMC(AGP); journal txt line 1294, arXiv txt line 1276; dataset N_10_OBC/R_3.6/LRDMC_AGP_basis-TZ",
          "reported_as": "-0.515571(7) per atom (journal and arXiv identical); dataset \"-5.15570628627727 7.421204351732657E-005\" (total, second number its uncertainty)",
          "conversion": "-0.515571 x 10 = -5.15571 Ha total; sigma 7e-6 x 10 = 7e-5 Ha. Dataset -5.15570628627727/10 = -0.515570629 rounds to the printed value; dataset bar 7.421e-6/atom rounds to the printed bar.",
          "note": "Instance chain, open boundary (dataset folder N_10_OBC; Table III is the finite H10 molecule), basis-free (real-space fixed-node LR-DMC, RULES 13.1), neutral S_z = 0 by RULES 13.1 default (no other sector stated). bound_type projected per RULES 13.4 (lattice-regularised DMC); the paper presents the a -> 0 limit of the lattice regularisation (Appendix A 2 b), i.e. the fixed-node energy. Trial state AGP Slater determinant/AGP with Jastrow, determinant basis cc-pVTZ per the dataset file name (basis-TZ, README 'TZ : cc-pVTZ'). Not a record row; no other LR-DMC row or same-number row on this instance in passes/track3 (data/Hchain does not exist, track 3 held).",
          "secondary_of": null,
          "source_entry": "h-motta17-lr-dmc#27 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -5.15582,
      "sigma": 0.00011,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "LR-DMC",
      "ansatz": "LDA determinant",
      "method_detail": "cc-pVTZ trial basis",
      "method_as_published": "LR-DMC [LDA trial state, cc-pVTZ trial basis]",
      "family": "DMC",
      "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": "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": "-0.515582(11) per atom",
        "note": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/LRDMC_LDA_basis-TZ: -5.15581697074419 1.146206152758427E-004 | 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": "PRX 7, 031059 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608 text (sources/1705.01608.txt), regex parse in node; dataset github.com/simonsfoundation/hydrogen-benchmark-PRX b99a183 raw file fetched from raw.githubusercontent.com and the committed TSV",
          "location": "Table III (first block, H10 CBS), row R = 3.6, column LR-DMC(LDA); journal txt line 1294, arXiv txt line 1276; dataset N_10_OBC/R_3.6/LRDMC_LDA_basis-TZ",
          "reported_as": "-0.515582(11) per atom (journal and arXiv identical); dataset \"-5.15581697074419 1.146206152758427E-004\" (total, second number its uncertainty)",
          "conversion": "-0.515582 x 10 = -5.15582 Ha total; sigma 1e-5 x 10 = 1e-4 Ha. Dataset -5.15581697074419/10 = -0.515581697 rounds to the printed value; dataset bar 1.146e-5/atom rounds to the printed bar.",
          "note": "Instance chain, open boundary (dataset folder N_10_OBC; Table III is the finite H10 molecule), basis-free (real-space fixed-node LR-DMC, RULES 13.1), neutral S_z = 0 by RULES 13.1 default (no other sector stated). bound_type projected per RULES 13.4 (lattice-regularised DMC); the paper presents the a -> 0 limit of the lattice regularisation (Appendix A 2 b), i.e. the fixed-node energy. Trial state LDA Slater determinant/AGP with Jastrow, determinant basis cc-pVTZ per the dataset file name (basis-TZ, README 'TZ : cc-pVTZ'). Not a record row; no other LR-DMC row or same-number row on this instance in passes/track3 (data/Hchain does not exist, track 3 held).",
          "secondary_of": null,
          "source_entry": "h-motta17-lr-dmc#28 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -5.15535,
      "sigma": 0.0005,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "MRCI-F12+Q",
      "ansatz": null,
      "method_detail": "(10,10) CASSCF reference, Davidson and F12 corrections; extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "MRCI-F12+Q [(10,10) CASSCF reference, Davidson and F12 corrections; extrapolated: complete basis set]",
      "family": "FCIQMC / CC",
      "bound_type": "extrapolated",
      "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.51553(5) per atom",
        "note": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/MRCI+Q+F12_CBS: -5.155350 0.000524 | 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": "PRX 7, 031059 (2017) journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 text (sources/1705.01608.txt, v2 stamp read from the PDF with pypdf); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, files re-fetched from GitHub (sources/1705.01608-data-raw-misc-1.json in the run folder), identical to the committed TSV; pdftotext layout text as committed, cells compared by script (tsvcheck.mjs) and by eye",
          "location": "Table III (first block), column MRCI+Q+F12, row R = 3.6",
          "reported_as": "-0.51553(5) per atom (Hartree)",
          "conversion": "-0.51553 x 10 = -5.1553 Ha total; sigma 5e-05 x 10 = 0.0005 Ha",
          "note": "value, sigma (fit uncertainty of the CBS extrapolation, 'combined uncertainty estimated from the fitting procedures', Sec. IV C), N = 10, OBC, basis = none (CBS limit, RULES.md §13.1/§13.4) and bound_type extrapolated agree; journal and arXiv v2 cells identical; dataset N_10_OBC/R_3.6/MRCI+Q+F12_CBS = '-5.155350 0.000524' agrees within the table's last digit. Sec. IV C: 'The final CBS results are verified with a separate set of MRCI + Q calculations augmented by F12 explicit correlation ... extrapolated using the same procedure as above.'",
          "secondary_of": null,
          "source_entry": "h-motta17-misc-1#19 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "energy",
          "from": -5.1553,
          "to": -5.15535,
          "checked_on": "2026-10-24",
          "reported_as": "-0.51553(5) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (sources/1705.01608-data-b99a183.tsv), file N_10_OBC/R_3.6/MRCI+Q+F12_CBS",
          "conversion": "repository total -5.155350 / 10 = -0.5155350 per atom; the printed -0.51553 is that value truncated to 5 decimals, not rounded; per atom -0.51553 -> -0.5155350000000001, stored as totals (x 10)",
          "reason": "Ruling 1 (2026-10-24): where the paper's table truncates and the authors' data repository prints more digits, the row stores the repository digits; the printed value stays as reported_as.",
          "source_entry": "ruling 1, 2026-10-24"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.51553(5) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/MRCI+Q+F12_CBS: -5.155350 0.000524",
          "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": -5.1549,
      "sigma": 0.0008,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "MRCI+Q",
      "ansatz": null,
      "method_detail": "(10,10) CASSCF reference, Davidson correction; extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "MRCI+Q [(10,10) CASSCF reference, Davidson correction; extrapolated: complete basis set]",
      "family": "FCIQMC / CC",
      "bound_type": "extrapolated",
      "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.51549(8) per atom",
        "note": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/MRCI+Q_CBS: -5.154930 0.000838 | 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:1705.01608 (sources/1705.01608.txt, layout text) and journal PRX 7, 031059 (2017) (sources/1705.01608-PhysRevX.7.031059.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183 (sources/1705.01608-data-b99a183.tsv); compared by out/h-motta17-mrci-q/check2.mjs",
          "location": "Table III first block, R = 3.6 row, column MRCI+Q (arXiv line 1276, journal line 1294); dataset N_10_OBC/R_3.6/MRCI+Q_CBS",
          "reported_as": "-0.51549(8) (Hartree per atom; journal prints the same cell)",
          "conversion": "-0.51549 x 10 = -5.1549 Ha total; sigma 0.00008 x 10 = 0.0008; dataset -5.154930 0.000838 (total) agrees to the printed digits",
          "note": "CBS extrapolation of MRCI+Q (RHF exponential + correlation alpha + beta/x^3, Eqs. 4-6) from 4 cc-pVxZ points (x = 2..5; Table IV); reproduced from the dataset's MRCI+Q and RHF values to within the stated uncertainty (unweighted fit). N = 10, OBC, neutral S_z = 0, R in bohr, nuclear repulsion included; basis = none and bound_type extrapolated per RULES 13.4. sigma is the CBS fit uncertainty, not a statistical error.",
          "secondary_of": null,
          "source_entry": "h-motta17-mrci-q#57 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.51549(8) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/MRCI+Q_CBS: -5.154930 0.000838",
          "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": -5.14055,
      "sigma": 0.0008,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "PC-NEVPT2",
      "ansatz": null,
      "method_detail": "(10,10) CASSCF reference; extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "PC-NEVPT2 [(10,10) CASSCF reference; extrapolated: complete basis set]",
      "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": "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": "-0.51405(8) per atom",
        "note": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/PC-NEVPT2_CBS: -5.14055 0.00080757 | 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 (2017-11-06; project PDF re-extracted with pypdf layout mode, out/h-motta17-pc-nevpt2/arxiv_layout.txt, byte-identical to sources/1705.01608.txt) and journal PRX 7, 031059 (2017) (publisher PDF fetched 2026-10-24 into the shared cache, sources/1705.01608-PhysRevX.7.031059.pdf, pypdf layout mode, out/h-motta17-pc-nevpt2/journal_layout.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183, every NEVPT2 file fetched raw from GitHub (sources/1705.01608-data-raw-pc-nevpt2.json) and compared with the committed TSV by out/h-motta17-pc-nevpt2/check.mjs",
          "location": "Table III, first block, R = 3.6 row, column PC-NEVPT2 (arXiv layout line 1276, journal layout line 1200); dataset file N_10_OBC/R_3.6/PC-NEVPT2_CBS",
          "reported_as": "-0.51405(8) (Hartree per atom; journal prints -0.51405(8) identically, arXiv v2 the same)",
          "conversion": "-0.51405 x 10 = -5.1405 Ha total; dataset -5.14055 0.00080757 (total) = -0.514055 per atom, the table truncates it to 5 decimals (table - dataset/10 = 0.000005)",
          "note": "basis = none instance (CBS extrapolation, RULES 13.1); method_detail '; extrapolated: complete basis set' right and bound_type approximate right (RULES 13.4: an approximate method stays approximate under CBS extrapolation). Re-derived: RHF_CBS -4.7109433 + alpha from a least-squares fit of E_corr,x = alpha + beta/x^3 to the dataset's PC-NEVPT2 - RHF energies at x = 2, 3, 4 (paper Eqs. 4-6) gives -5.140205, 0.34 mHa total from the dataset CBS -5.14055, so the value is the PC-NEVPT2 extrapolation over cc-pVDZ/TZ/QZ. Printed error (8) vs dataset uncertainty 8.08e-5 per atom: 8.08 in the last digit. No duplicate on the instance.",
          "secondary_of": null,
          "source_entry": "h-motta17-pc-nevpt2#38 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sigma",
          "from": null,
          "to": 0.0008,
          "checked_on": "2026-10-24",
          "reported_as": "-0.51405(8) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository b99a183 for comparison",
          "conversion": "printed (..) read per atom: 0.00008 Ha per atom; per atom null -> 0.00008, stored as totals (x 10)",
          "reason": "Ruling 2 (2026-10-24): the printed complete-basis fit uncertainty of an approximate CBS row is stored as sigma, as on the paper's extrapolated CBS rows; the journal print wins where print and repository disagree. The generator dropped it (scripts/track3/motta2017.mjs, fixed).",
          "source_entry": "h-motta17-pc-nevpt2#39 (qmbl-verify 2026-10-23/24, ambiguous); ruling 2, 2026-10-24"
        },
        {
          "field": "energy",
          "from": -5.1405,
          "to": -5.14055,
          "checked_on": "2026-10-24",
          "reported_as": "-0.51405(8) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (sources/1705.01608-data-b99a183.tsv), file N_10_OBC/R_3.6/PC-NEVPT2_CBS",
          "conversion": "repository total -5.14055 / 10 = -0.514055 per atom; the printed -0.51405 is that value truncated to 5 decimals, not rounded; per atom -0.51405 -> -0.514055, stored as totals (x 10)",
          "reason": "Ruling 1 (2026-10-24): where the paper's table truncates and the authors' data repository prints more digits, the row stores the repository digits; the printed value stays as reported_as.",
          "source_entry": "ruling 1, 2026-10-24"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.51405(8) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/PC-NEVPT2_CBS: -5.14055 0.00080757",
          "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": -4.7109433,
      "sigma": 0.0001271,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "HF",
      "ansatz": null,
      "method_detail": "restricted; extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "RHF [extrapolated: complete basis set]",
      "family": "mean field",
      "bound_type": "extrapolated",
      "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "-4.7109433 0.0001271 (total for N = 10; 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_10_OBC/R_3.6/RHF_CBS 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 b99a183, raw file fetched from raw.githubusercontent.com (raw-rhf-b99a183.json) and compared with the committed TSV; Eq. (4) of the journal text refitted to the dataset's RHF cc-pVDZ..cc-pV5Z totals (cbs_fit.py, cbs_err.py)",
          "location": "dataset file N_10_OBC/R_3.6/RHF_CBS (number first printed in the dataset; the paper prints no RHF CBS table, journal Sec. IV C Eq. (4) defines it)",
          "reported_as": "-4.7109433 0.0001271 (total Hartree for N = 10; second number the fit uncertainty)",
          "conversion": "total -4.7109433 Ha; per atom -4.7109433/10 = -0.47109433 (stored eps identical); uncertainty 0.0001271 Ha total, 0.000012710 per atom (stored sigma_per_site identical)",
          "note": "Reproduced: an unweighted least-squares fit of E_RHF,x = A + B exp(-xC) to the dataset's RHF cc-pVDZ, TZ, QZ, 5Z totals gives A = -4.7109434 and standard error of A (1 degree of freedom, s^2 = RSS) = 0.0001271, i.e. the dataset's two numbers to 1e-7. Fig. 11 caption: the Hartree-Fock energy \"is fitted to an exponential function of the index x = 2, 3, 4, 5 of the cc-pVxZ basis\". So the second number is the 1-sigma fit standard error of the total, not a statistical error bar. Instance chain N = 10, open (folder N_10_OBC), R = 3.6 bohr, basis = none (CBS row, RULES 13.1), N_up = N_dn = 5 (Sec. II 'We only consider spin-unpolarized systems, with N_up = N_dn = N/2'). bound_type extrapolated per RULES 13.4. No same-number row from another batch on this instance (the UHF CBS row, same paper, is a separate fit of the UHF energies).",
          "secondary_of": null,
          "source_entry": "h-motta17-rhf-c1#54 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-4.7109433 0.0001271 (total for N = 10; second number the stated uncertainty)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/RHF_CBS 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": -5.15681,
      "sigma": 0.0014,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "SBDMRG",
      "ansatz": null,
      "method_detail": "sliced basis, grid spacing 0.1; extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "SBDMRG [sliced basis, grid spacing 0.1; extrapolated: complete basis set]",
      "family": "tensor network",
      "bound_type": "extrapolated",
      "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.51568(14) per atom",
        "note": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/SBDMRG_CBS: -5.15681 0.00140194 | 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": "PRX 7, 031059 (2017) journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 text (sources/1705.01608.txt, v2 stamp read from the PDF with pypdf); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, files re-fetched from GitHub (sources/1705.01608-data-raw-misc-1.json in the run folder), identical to the committed TSV; pdftotext layout text as committed, cells compared by script (tsvcheck.mjs) and by eye",
          "location": "Table III (second block), column SBDMRG, row R = 3.6",
          "reported_as": "-0.51568(14) per atom (Hartree)",
          "conversion": "-0.51568 x 10 = -5.1568 Ha total; sigma 0.00014 x 10 = 0.0014 Ha",
          "note": "value, sigma (fit uncertainty of the CBS extrapolation, 'combined uncertainty estimated from the fitting procedures', Sec. IV C), N = 10, OBC, basis = none (CBS limit, RULES.md §13.1/§13.4) and bound_type extrapolated agree; journal and arXiv v2 cells identical; dataset N_10_OBC/R_3.6/SBDMRG_CBS = '-5.15681 0.00140194' agrees within the table's last digit. Method detail 'grid spacing 0.1' is from Appendix A 1 b ('For the data presented in Sec. V B, we use a grid spacing of a = 0.1, for which we estimate an error of about 0.1 mEHa per atom'), stated for the CBS data.",
          "secondary_of": null,
          "source_entry": "h-motta17-misc-1#54 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "energy",
          "from": -5.1568,
          "to": -5.15681,
          "checked_on": "2026-10-24",
          "reported_as": "-0.51568(14) per atom",
          "location": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (sources/1705.01608-data-b99a183.tsv), file N_10_OBC/R_3.6/SBDMRG_CBS",
          "conversion": "repository total -5.15681 / 10 = -0.515681 per atom; the printed -0.51568 is that value truncated to 5 decimals (here equal to its rounding; the column truncates elsewhere and never rounds differently); per atom -0.51568 -> -0.5156810000000001, stored as totals (x 10)",
          "reason": "Ruling 1 (2026-10-24): where the paper's table truncates and the authors' data repository prints more digits, the row stores the repository digits; the printed value stays as reported_as.",
          "source_entry": "ruling 1, 2026-10-24"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.51568(14) per atom",
          "location": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/SBDMRG_CBS: -5.15681 0.00140194",
          "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": -5.14037,
      "sigma": 0.0008,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "SC-NEVPT2",
      "ansatz": null,
      "method_detail": "(10,10) CASSCF reference; extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "SC-NEVPT2 [(10,10) CASSCF reference; extrapolated: complete basis set]",
      "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": "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": "-0.51403(8) per atom",
        "note": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/SC-NEVPT2_CBS: -5.14037 0.000803288 | 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": "PRX 7, 031059 journal PDF (sources/1705.01608-PhysRevX.7.031059.pdf), pypdf layout mode; arXiv text sources/1705.01608.txt line-for-line identical in this column; dataset raw file fetched at b99a183",
          "location": "Table III (first block), R = 3.6 row, column SC-NEVPT2 (journal page 20; extracted line: \"3.6 −0.51568ð9Þ −0.51612ð9Þ −0.515571ð7Þ −0.515582ð11Þ −0.51549ð8Þ −0.51553ð5Þ −0.51405ð8Þ −0.51403ð8Þ\")",
          "reported_as": "-0.51403(8) per atom",
          "conversion": "-0.51403 x 10 = -5.1403 (total, Hartree); dataset file N_10_OBC/R_3.6/SC-NEVPT2_CBS: \"-5.14037 0.000803288\" (total, then the fit uncertainty), per atom -0.5140370; table minus dataset 0.000007",
          "note": "Table III value agrees with the authors' dataset within the table's truncation to five decimals (the table truncates: R = 2.0, 2.8, 3.6 dataset -0.560995, -0.535045, -0.514037 print as -0.56099, -0.53504, -0.51403); CBS extrapolation of a perturbative method on the basis = none instance stays approximate (RULES 13.4); N = 10 open chain, R in bohr, Hartree, nuclear repulsion included; method_detail correct. See the ambiguous entry on the dropped extrapolation uncertainty.",
          "secondary_of": null,
          "source_entry": "h-motta17-sc-nevpt2#38 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sigma",
          "from": null,
          "to": 0.0008,
          "checked_on": "2026-10-24",
          "reported_as": "-0.51403(8) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository b99a183 for comparison",
          "conversion": "printed (..) read per atom: 0.00008 Ha per atom; per atom null -> 0.00008, stored as totals (x 10)",
          "reason": "Ruling 2 (2026-10-24): the printed complete-basis fit uncertainty of an approximate CBS row is stored as sigma, as on the paper's extrapolated CBS rows; the journal print wins where print and repository disagree. The generator dropped it (scripts/track3/motta2017.mjs, fixed).",
          "source_entry": "h-motta17-sc-nevpt2#39 (qmbl-verify 2026-10-23/24, ambiguous); ruling 2, 2026-10-24"
        },
        {
          "field": "energy",
          "from": -5.1403,
          "to": -5.14037,
          "checked_on": "2026-10-24",
          "reported_as": "-0.51403(8) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (sources/1705.01608-data-b99a183.tsv), file N_10_OBC/R_3.6/SC-NEVPT2_CBS",
          "conversion": "repository total -5.14037 / 10 = -0.514037 per atom; the printed -0.51403 is that value truncated to 5 decimals, not rounded; per atom -0.51403 -> -0.514037, stored as totals (x 10)",
          "reason": "Ruling 1 (2026-10-24): where the paper's table truncates and the authors' data repository prints more digits, the row stores the repository digits; the printed value stays as reported_as.",
          "source_entry": "h-motta17-sc-nevpt2#39 (qmbl-verify 2026-10-23/24, ambiguous); ruling 1, 2026-10-24"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.51403(8) per atom",
          "location": "Table III (first block), R = 3.6 row; sources/1705.01608.txt line 1276; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/SC-NEVPT2_CBS: -5.14037 0.000803288",
          "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": -5.1428,
      "sigma": 0.001,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "UCCSD(T)",
      "ansatz": null,
      "method_detail": "extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "UCCSD(T) [extrapolated: complete basis set]",
      "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": "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": "-0.51428(10) per atom",
        "note": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/UCCSD(T)_CBS: -5.14283 0.00101089 | 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
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sigma",
          "from": null,
          "to": 0.001,
          "checked_on": "2026-10-24",
          "reported_as": "-0.51428(10) per atom (Hartree)",
          "location": "Table III (CBS, second block), column UCCSD(T), row R = 3.6; journal text line 1306, arXiv v2 text line 1289, same cell '-0.51428(10)' in both; dataset file N_10_OBC/R_3.6/UCCSD(T)_CBS = '-5.14283 0.00101089'",
          "version_read": "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; 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",
          "conversion": "printed (10) on the fifth decimal = 0.0001 Ha per atom; total sigma 0.001 Ha. Dataset second number 0.00101089 (total) = 0.000101 per atom; per atom null -> 0.0001, stored as totals (x 10)",
          "reason": "Sec. IV C (journal lines 477-479): 'The CBS result is taken as alpha(N,R)+A(N,R), with a combined uncertainty estimated from the fitting procedures', printed in Table III. The generator keeps that uncertainty for non-sampled CBS rows whose bound_type is extrapolated (RCCSD, UCCSD, RHF, UHF CBS rows of the same table keep it) but drops it here because RULES 13.4 keeps CCSD(T) CBS approximate: line 125 tests bound_type, not CBS. Reproduced independently (cbs_refit.py, cbs_err.py): dataset UHF_CBS A plus the intercept alpha of a least-squares fit of E_UCCSD(T),x - E_UHF,x = alpha + beta/x^3 over x = 2,3,4 gives -5.142827 vs dataset -5.14283; the dataset uncertainty equals sqrt(sigma_A^2 + se(alpha)^2) = sqrt(7.37e-05^2 + 0.00100817^2) = 0.00101086.",
          "source_entry": "h-motta17-uccsd-t-#46 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.51428(10) per atom",
          "location": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/UCCSD(T)_CBS: -5.14283 0.00101089",
          "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": -5.1407,
      "sigma": 0.001,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "UCCSD",
      "ansatz": null,
      "method_detail": "extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "UCCSD [extrapolated: complete basis set]",
      "family": "FCIQMC / CC",
      "bound_type": "extrapolated",
      "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-0.51407(10) per atom",
        "note": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/UCCSD_CBS: -5.14071 0.000977084 | 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": "Table III (second block, CBS), column UCCSD, row R = 3.6; journal and arXiv v2 print the same cell; dataset file N_10_OBC/R_3.6/UCCSD_CBS",
          "reported_as": "-0.51407(10) per atom (Hartree); dataset '-5.14071 0.000977084' (total)",
          "conversion": "-0.51407 x 10 = -5.1407; dataset -5.14071 differs by 1.0e-5 Ha total, inside one unit of the printed last digit x N",
          "note": "bound_type extrapolated on the basis = none instance (RULES 13.4); sigma 0.0001 per atom is the printed CBS fit uncertainty ('a combined uncertainty estimated from the fitting procedures', Sec. IV C), not a statistical error; dataset gives 0.000977084 total = 0.0000977 per atom; 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#46 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.51407(10) per atom",
          "location": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/UCCSD_CBS: -5.14071 0.000977084",
          "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": -5.050387,
      "sigma": 0.00007,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "HF",
      "ansatz": null,
      "method_detail": "unrestricted; extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "UHF [extrapolated: complete basis set]",
      "family": "mean field",
      "bound_type": "extrapolated",
      "bound_type_reason": "extrapolated to the complete basis set or to zero truncation error; 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": "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": "-5.050387(7) (printed as the H10 total, in a column of per-atom values)",
        "note": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/UHF_CBS: -5.0503872 0.0000737 | 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
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sigma",
          "from": 0.000007,
          "to": 0.00007,
          "checked_on": "2026-10-24",
          "reported_as": "-5.050387(7) (Table III second block, UHF column, R = 3.6; value printed as the H10 total)",
          "location": "Table III (second block), R = 3.6 row, UHF column: journal txt line 1306, arXiv v2 txt line 1289; dataset file N_10_OBC/R_3.6/UHF_CBS = '-5.0503872 0.0000737'",
          "version_read": "PRX 7, 031059 (2017) journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 (sources/1705.01608.txt, PDF of 2017-11-07); both print the same cell. Dataset github.com/simonsfoundation/hydrogen-benchmark-PRX b99a183, raw file fetched from GitHub (raw-uhf-b99a183.json), equal to the committed TSV.",
          "conversion": "The parenthesis is a per-atom uncertainty: (7) on 6 decimals = 0.000007 Ha per atom; total = 0.000007 x 10 = 0.00007 Ha. Dataset second number 0.0000737 Ha is the total (standard error of A in Eq. (4), reproduced exactly by an unweighted 4-point DZ..5Z fit: A = -5.0503872, se 0.0000737); 0.0000737/10 = 0.00000737 per atom, ratio printed/(dataset/10) = 0.95. Stored sigma_per_site 7e-7 = paren / 10, i.e. total 0.000007 = 0.095 x the dataset total.; per atom 7e-7 -> 0.000007, stored as totals (x 10)",
          "reason": "Every other column of Table III prints a per-atom value with a per-atom (..) that equals the dataset _CBS error / 10 to rounding (R = 2.0: AFQMC (6) vs 0.00059032/10, UCCSD(T) (1) vs 0.000135332/10; R = 3.2: RCCSD (8) vs 0.000786923/10, SBDMRG (14) vs 0.00140136/10). The UHF column prints the total but keeps the per-atom (..): its (..) tracks UHF_CBS error / 10 at all ten R (ratio 0.89-1.48). The generator divided the paren by N a second time, so the stored error bar is 10x too small. Proposed: the printed paren read per atom (alternative: the dataset value 0.00000737 per atom, total 0.0000737). It is a fit uncertainty of an extrapolated row, not a sampling error.",
          "source_entry": "h-motta17-uhf-c1#59 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-5.050387(7) (printed as the H10 total, in a column of per-atom values)",
          "location": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/UHF_CBS: -5.0503872 0.0000737",
          "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": -5.14968,
      "sigma": 0.00003,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "VMC",
      "ansatz": "JAGP",
      "method_detail": "cc-pVTZ trial basis",
      "method_as_published": "VMC [AGP determinant with Jastrow factor, cc-pVTZ trial basis]",
      "family": "classic VMC",
      "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": "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": "-0.514968(3) per atom",
        "note": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/VMC_AGP_basis-TZ: -5.14968170284009 2.876923009610780E-005 | 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": "PRX 7, 031059 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 PDF (dated November 8, 2017; own pypdf layout extraction, out/h-motta17-vmc/arxiv_layout.txt); dataset file fetched fresh from raw.githubusercontent.com at b99a183 and at master (identical to the committed TSV)",
          "location": "Table III (second block, H10 'extrapolated to the CBS limit' table), row R = 3.6, column VMC(AGP); journal text line 1306, arXiv layout line 1310; dataset N_10_OBC/R_3.6/VMC_AGP_basis-TZ",
          "reported_as": "−0.514968(3) (per atom, Hartree); journal and arXiv v2 identical",
          "conversion": "-0.514968 x 10 = -5.149680 Ha total; sigma 3e-6 x 10 = 3e-5 Ha. Dataset -5.14968170284009 2.876923009610780E-005 (total) -> -0.514968170 per atom, rounds to the printed value; dataset sigma/10 = 2.877e-6",
          "note": "chain of N = 10 atoms, open (finite molecule), R = 3.6 bohr, N_up = N_dn = 5 (paper Sec. II: \"We only consider spin-unpolarized systems, with N_up = N_dn = N/2\"), continuum all-electron Hamiltonian Eq. (1) with nuclear repulsion -> basis = none (RULES 13.1); bound_type variational (RULES 13.4); peer_reviewed (PRX 7, 031059). Stored eps and sigma_per_site equal the printed cell. VMC lies 0.603 mHa/atom above the same paper's LR-DMC(AGP) on this instance and 0.522 mHa/atom above MRCI+Q (CBS) (variational ordering holds).",
          "secondary_of": null,
          "source_entry": "h-motta17-vmc#27 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -5.13869,
      "sigma": 0.00006,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "VMC",
      "ansatz": "SJ",
      "method_detail": "LDA determinant, cc-pVTZ trial basis",
      "method_as_published": "VMC [LDA determinant with Jastrow factor, cc-pVTZ trial basis]",
      "family": "classic VMC",
      "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": "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": "-0.513869(6) per atom",
        "note": "Table III (second block), R = 3.6 row; sources/1705.01608.txt line 1289; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/VMC_LDA_basis-TZ: -5.13868932027577 5.568477608828433E-005 | 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": "PRX 7, 031059 journal text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608v2 PDF (dated November 8, 2017; own pypdf layout extraction, out/h-motta17-vmc/arxiv_layout.txt); dataset file fetched fresh from raw.githubusercontent.com at b99a183 and at master (identical to the committed TSV)",
          "location": "Table III (second block, H10 'extrapolated to the CBS limit' table), row R = 3.6, column VMC(LDA); journal text line 1306, arXiv layout line 1310; dataset N_10_OBC/R_3.6/VMC_LDA_basis-TZ",
          "reported_as": "−0.513869(6) (per atom, Hartree); journal and arXiv v2 identical",
          "conversion": "-0.513869 x 10 = -5.138690 Ha total; sigma 6e-6 x 10 = 6e-5 Ha. Dataset -5.13868932027577 5.568477608828433E-005 (total) -> -0.513868932 per atom, rounds to the printed value; dataset sigma/10 = 5.568e-6",
          "note": "chain of N = 10 atoms, open (finite molecule), R = 3.6 bohr, N_up = N_dn = 5 (paper Sec. II: \"We only consider spin-unpolarized systems, with N_up = N_dn = N/2\"), continuum all-electron Hamiltonian Eq. (1) with nuclear repulsion -> basis = none (RULES 13.1); bound_type variational (RULES 13.4); peer_reviewed (PRX 7, 031059). Stored eps and sigma_per_site equal the printed cell. VMC lies 1.713 mHa/atom above the same paper's LR-DMC(LDA) on this instance and 1.621 mHa/atom above MRCI+Q (CBS) (variational ordering holds).",
          "secondary_of": null,
          "source_entry": "h-motta17-vmc#28 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    }
  ],
  "url": "https://qmbl.org/i/Hchain/chain_10_O_R3.6_none/",
  "per_site_divisor": 10,
  "per_site_label": "E/N (Ha)",
  "best": {
    "exact": null,
    "variational": {
      "energy": -5.14968,
      "sigma": 0.00003,
      "method": "VMC",
      "ansatz": "JAGP",
      "method_detail": "cc-pVTZ trial basis",
      "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": -0.514968
    },
    "projected": {
      "energy": -5.15582,
      "sigma": 0.00011,
      "method": "LR-DMC",
      "ansatz": "LDA determinant",
      "method_detail": "cc-pVTZ trial basis",
      "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": -0.515582
    },
    "extrapolated": {
      "energy": -5.1612,
      "sigma": 0.0009,
      "method": "DMET",
      "ansatz": null,
      "method_detail": "fragment of 2 atoms; extrapolated: 1/M → 0 (complete basis)",
      "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": "extrapolated",
      "energy_per_site": -0.51612
    },
    "approximate": {
      "energy": -5.1428,
      "sigma": 0.001,
      "method": "UCCSD(T)",
      "ansatz": null,
      "method_detail": "extrapolated: 1/M → 0 (complete basis)",
      "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": -0.5142800000000001
    },
    "below_exact": []
  },
  "no_best_reason": null,
  "record": {
    "energy": -5.1612,
    "sigma": 0.0009,
    "method": "DMET",
    "ansatz": null,
    "method_detail": "fragment of 2 atoms; extrapolated: 1/M → 0 (complete basis)",
    "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": "extrapolated",
    "energy_per_site": -0.51612
  },
  "no_record_reason": null
}