{
  "model": "Hchain",
  "lattice": "chain",
  "n_sites": 10,
  "boundary": "O",
  "params": {
    "N_up": 5,
    "N_dn": 5,
    "R": 1,
    "basis": "none"
  },
  "instance_id": "Hchain/chain_10_O_R1_none",
  "rows": [
    {
      "energy": -4.4284,
      "sigma": 0.0024,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "ph-AFQMC",
      "ansatz": null,
      "method_detail": "extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "AFQMC [phaseless; 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": "-0.44284(24) per atom",
        "note": "Table III (first block), R = 1 row; sources/1705.01608.txt line 1267; 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_1.0/AFQMC_CBS: -4.42843 0.00250894 | 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 (published 2017-09-28, corrected 2021-03-24), layout text; 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) raw file fetched and byte-compared (check.py, scripts/fetch_raw.mjs)",
          "location": "Table III (first block), R = 1 row, AFQMC column (journal p. 031059-20)",
          "reported_as": "-0.44284(24) per atom",
          "conversion": "-0.44284 x 10 = -4.42840 Ha total; sigma 2e-04 x 10 = 2e-03",
          "note": "Journal and arXiv v2 cells identical (Table III (first block): journal text line 1285, arXiv text line 1267). Dataset N_10_OBC/R_1.0/AFQMC_CBS '-4.42843 0.00250894' agrees within the printed digits (dataset sigma 0.002509 total prints as (25) per atom, table prints (24): rounding of the error bar; the journal value is stored). N = 10 open chain, R in bohr, N_up = N_dn = 5, CBS extrapolation on basis = none, bound_type extrapolated (RULES 13.4); phaseless AFQMC with UHF trial (Appendix A), own computation.",
          "secondary_of": null,
          "source_entry": "h-motta17-afqmc-c1#4 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -4.4243,
      "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": "-0.442430(7) per atom",
        "note": "Table III (first block), R = 1 row; sources/1705.01608.txt line 1267; 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_1.0/LRDMC_AGP_basis-TZ: -4.42430119748770 6.907982901638674E-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 = 1, column LR-DMC(AGP); journal txt line 1285, arXiv txt line 1267; dataset N_10_OBC/R_1.0/LRDMC_AGP_basis-TZ",
          "reported_as": "-0.442430(7) per atom (journal and arXiv identical); dataset \"-4.42430119748770 6.907982901638674E-005\" (total, second number its uncertainty)",
          "conversion": "-0.44243 x 10 = -4.4243 Ha total; sigma 7e-6 x 10 = 7e-5 Ha. Dataset -4.4243011974877/10 = -0.442430120 rounds to the printed value; dataset bar 6.908e-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#5 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -4.42093,
      "sigma": 0.00009,
      "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": "-0.442093(9) per atom",
        "note": "Table III (first block), R = 1 row; sources/1705.01608.txt line 1267; 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_1.0/LRDMC_LDA_basis-TZ: -4.42093061454202 9.113339676805278E-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 = 1, column LR-DMC(LDA); journal txt line 1285, arXiv txt line 1267; dataset N_10_OBC/R_1.0/LRDMC_LDA_basis-TZ",
          "reported_as": "-0.442093(9) per atom (journal and arXiv identical); dataset \"-4.42093061454202 9.113339676805278E-005\" (total, second number its uncertainty)",
          "conversion": "-0.442093 x 10 = -4.42093 Ha total; sigma 9e-6 x 10 = 9e-5 Ha. Dataset -4.42093061454202/10 = -0.442093061 rounds to the printed value; dataset bar 9.113e-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 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#7 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -4.4301,
      "sigma": 0.0031,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "MRCI-F12+Q",
      "ansatz": null,
      "method_detail": "AFQMC complete-basis energy at R = 1.0 plus the MRCI-F12+Q minus AFQMC complete-basis difference at R = 1.2 (built as the Table III caption states for MRCI+Q); extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "MRCI-F12+Q [AFQMC complete-basis energy at R = 1.0 plus the MRCI-F12+Q minus AFQMC complete-basis difference at R = 1.2 (built as the Table III caption states for MRCI+Q); 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": "-0.44301(31) per atom",
        "note": "Table III (first block), R = 1 row; sources/1705.01608.txt line 1267; 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_1.0/MRCI+Q+F12_CBS: -4.430120 0.003094 | 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": "method_detail",
          "from": "(10,10) CASSCF reference, Davidson and F12 corrections; extrapolated: complete basis set",
          "to": "AFQMC complete-basis energy at R = 1.0 plus the MRCI-F12+Q minus AFQMC complete-basis difference at R = 1.2 (built as the Table III caption states for MRCI+Q); extrapolated: complete basis set",
          "checked_on": "2026-10-24",
          "reported_as": "-0.44301(31) per atom",
          "location": "Table III caption and R = 1.0 row (journal p. 031059-19); repository files N_10_OBC/R_1.0/AFQMC_CBS, R_1.2/MRCI+Q+F12_CBS, R_1.2/AFQMC_CBS, R_1.0/MRCI+Q+F12_CBS",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (caption identical); data repository b99a183",
          "conversion": "-4.42843 + (-5.150630 + 5.14894) = -4.430120 = the repository's MRCI+Q+F12_CBS at R = 1.0; error sqrt(0.00250894^2 + 0.001162^2 + 0.00138821^2) = 0.003094 as stated",
          "reason": "Ruling of 2026-10-24 (second round, extending ruling 8): the caption describes this construction for the MRCI+Q column, and the repository shows the F12 column at R = 1.0 was built the same way; only a cc-pVDZ MRCI-F12+Q energy exists at R = 1.0, so no basis sequence was extrapolated. Relabelled as the AFQMC-based estimate, bound_type extrapolated (unchanged).",
          "source_entry": "h-motta17-misc-1#10 (qmbl-verify 2026-10-23/24, defect composite-estimate; skeptic upheld); ruling of 2026-10-24 (second round)"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.44301(31) per atom",
          "location": "Table III (first block), R = 1 row; sources/1705.01608.txt line 1267; 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_1.0/MRCI+Q+F12_CBS: -4.430120 0.003094",
          "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": -4.4324,
      "sigma": 0.0032,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "MRCI+Q",
      "ansatz": null,
      "method_detail": "AFQMC complete-basis energy at R = 1.0 plus the MRCI+Q minus AFQMC complete-basis difference at R = 1.2 (Table III caption); extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "MRCI+Q [AFQMC complete-basis energy at R = 1.0 plus the MRCI+Q minus AFQMC complete-basis difference at R = 1.2 (Table III caption); 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": "-0.44324(32) per atom",
        "note": "Table III (first block), R = 1 row; sources/1705.01608.txt line 1267; 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_1.0/MRCI+Q_CBS: -4.432420 0.003256 | 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": "method_detail",
          "from": "(10,10) CASSCF reference, Davidson correction; extrapolated: complete basis set",
          "to": "AFQMC complete-basis energy at R = 1.0 plus the MRCI+Q minus AFQMC complete-basis difference at R = 1.2 (Table III caption); extrapolated: complete basis set",
          "checked_on": "2026-10-24",
          "reported_as": "-0.44324(32) per atom",
          "location": "Table III caption and R = 1.0 row (journal p. 031059-19); repository files N_10_OBC/R_1.0/AFQMC_CBS, R_1.2/MRCI+Q_CBS, R_1.2/AFQMC_CBS, R_1.0/MRCI+Q_CBS",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (caption identical); data repository b99a183",
          "conversion": "-4.42843 + (-5.152930 + 5.14894) = -4.43242 = the repository's MRCI+Q_CBS at R = 1.0; error sqrt(0.00250894^2 + 0.001542^2 + 0.00138821^2) = 0.003256 as stated",
          "reason": "Ruling 8 (2026-10-24): the caption says 'The MRCI+Q value at R = 1.0 uses the AFQMC energy with a correction estimated from the difference between MRCI+Q and AFQMC energies at R = 1.2'; no MRCI+Q basis sequence exists at R = 1.0. Relabelled as that AFQMC-hybrid estimate, bound_type extrapolated (unchanged).",
          "source_entry": "h-motta17-mrci-q#0 (qmbl-verify 2026-10-23/24, defect hybrid-afqmc-estimate; skeptic upheld); ruling 8, 2026-10-24"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.44324(32) per atom",
          "location": "Table III (first block), R = 1 row; sources/1705.01608.txt line 1267; 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_1.0/MRCI+Q_CBS: -4.432420 0.003256",
          "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": -4.4268,
      "sigma": 0.0021,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "RCCSD(T)",
      "ansatz": null,
      "method_detail": "extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "RCCSD(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": "-0.44268(21) per atom",
        "note": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/RCCSD(T)_CBS: -4.42676 0.00277214 | 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": 0.0021,
          "checked_on": "2026-10-24",
          "reported_as": "-0.44268(21) per atom (Hartree)",
          "location": "Table III (CBS), column RCCSD(T), row R = 1.0; journal text and arXiv v2 text print the same cell '-0.44268(21)'; dataset file N_10_OBC/R_1.0/RCCSD(T)_CBS = '-4.42676 0.00277214'",
          "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 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)",
          "conversion": "printed (21) on the fifth decimal = 0.00021 Ha per atom; total sigma 0.0021 Ha. Dataset second number 0.00277214 (total) = 0.000277 per atom; per atom null -> 0.00021, stored as totals (x 10)",
          "reason": "The paper states the CBS value comes 'with a combined uncertainty estimated from the fitting procedures' (Sec. IV C, journal lines 477-479) and prints it in Table III. The generator keeps that uncertainty for every non-sampled CBS row whose bound_type is extrapolated (RCCSD, UCCSD, RHF, UHF CBS rows from the same table keep it) but drops it here only because §13.4 keeps CCSD(T) CBS approximate: line 125 tests bound_type, not CBS. The stated fit uncertainty belongs to the CBS extrapolation, not to the method class.",
          "source_entry": "h-motta17-rccsd-t--c1#0 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.44268(21) per atom",
          "location": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/RCCSD(T)_CBS: -4.42676 0.00277214",
          "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": -4.4207,
      "sigma": 0.0026,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "RCCSD",
      "ansatz": null,
      "method_detail": "extrapolated: 1/M → 0 (complete basis)",
      "method_as_published": "RCCSD [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": "-0.44207(26) per atom",
        "note": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/RCCSD_CBS: -4.42071 0.00275895 | 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": "Table III (CBS), second block, column RCCSD, row R = 1.0; journal p. 031059-20 (my layout text line 1223; project journal text line 1297); arXiv v2 Table III (layout line 1301; sources/1705.01608.txt line 1280); dataset file N_10_OBC/R_1.0/RCCSD_CBS",
          "reported_as": "-0.44207(26) per atom (journal and arXiv v2 identical); dataset N_10_OBC/R_1.0/RCCSD_CBS: -4.42071 0.00275895",
          "conversion": "-0.44207 x 10 = -4.4207 Ha (total, nuclear repulsion included); sigma 0.00026 x 10 = 0.0026 Ha total; dataset -4.42071 0.00275895 -> -0.4420710 per atom, which the table rounds and truncates to print",
          "note": "Instance agrees: equally spaced H10 chain, open, R = 1 bohr, basis = none (CBS extrapolation of the cc-pVxZ sequence, Sec. IV C), N_up = N_dn = 5. bound_type extrapolated (RULES 13.4), sampled false, sigma 0.00026 per atom = the printed fit uncertainty agree. Same-instance values in the dataset: MRCI+Q -4.43242, AFQMC -4.42843; the row lies above the MRCI+Q, AFQMC and LR-DMC CBS values printed in Table III at this R. Duplicate scan: no data/Hchain file exists (track 3 held); no row from another batch on this instance carries this number. The 1705.01608 UCCSD row (pass 61) prints the same number because the UHF solution collapses to RHF at this geometry; a separate dataset file and column, a different method label, not a duplicate-row.",
          "secondary_of": null,
          "source_entry": "h-motta17-rccsd-c1#0 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.44207(26) per atom",
          "location": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/RCCSD_CBS: -4.42071 0.00275895",
          "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": -4.1536332,
      "sigma": 0.0018035,
      "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": "-4.1536332 0.0018035 (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_1.0/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. | The complete-basis RHF value lies 0.0012518 Ha (total) above the paper's own RHF/cc-pV5Z energy -4.154885002392 on the same geometry, although a finite-basis Hartree-Fock energy bounds the complete-basis limit from above: a property of the fit, noted only, no flag (ruled 2026-10-24).",
        "secondary_of": null
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-4.1536332 0.0018035 (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_1.0/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": -4.42098,
      "sigma": 0.0021,
      "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": "-0.44209(21) per atom",
        "note": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/SBDMRG_CBS: -4.42098 0.00228272 | 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 = 1",
          "reported_as": "-0.44209(21) per atom (Hartree)",
          "conversion": "-0.44209 x 10 = -4.4209 Ha total; sigma 0.00021 x 10 = 0.0021 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_1.0/SBDMRG_CBS = '-4.42098 0.00228272' 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. The table truncates here rather than rounds: dataset -4.42098/10 = -0.442098 per atom, printed -0.44209(21); the stored total is +8e-05 Ha above the dataset value (under 0.1 sigma). Kept: the table cell is the authors' print and the difference is far inside the bar.",
          "secondary_of": null,
          "source_entry": "h-motta17-misc-1#45 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "energy",
          "from": -4.4209,
          "to": -4.42098,
          "checked_on": "2026-10-24",
          "reported_as": "-0.44209(21) per atom",
          "location": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280",
          "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_1.0/SBDMRG_CBS",
          "conversion": "repository total -4.42098 / 10 = -0.442098 per atom; the printed -0.44209 is that value truncated to 5 decimals, not rounded; per atom -0.44209 -> -0.442098, 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": "-0.44209(21) per atom",
          "location": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/SBDMRG_CBS: -4.42098 0.00228272",
          "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": -4.4268,
      "sigma": 0.0021,
      "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": "-0.44268(21) per atom",
        "note": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/UCCSD(T)_CBS: -4.42676 0.00277214 | 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": 0.0021,
          "checked_on": "2026-10-24",
          "reported_as": "-0.44268(21) per atom (Hartree)",
          "location": "Table III (CBS, second block), column UCCSD(T), row R = 1.0; journal text line 1297, arXiv v2 text line 1280, same cell '-0.44268(21)' in both; dataset file N_10_OBC/R_1.0/UCCSD(T)_CBS = '-4.42676 0.00277214'",
          "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 (21) on the fifth decimal = 0.00021 Ha per atom; total sigma 0.0021 Ha. Dataset second number 0.00277214 (total) = 0.000277 per atom; per atom null -> 0.00021, 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 -4.426763 vs dataset -4.42676; the dataset uncertainty equals sqrt(sigma_A^2 + se(alpha)^2) = sqrt(0.001803^2 + 0.00210615^2) = 0.00277249.",
          "source_entry": "h-motta17-uccsd-t-#0 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.44268(21) per atom",
          "location": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/UCCSD(T)_CBS: -4.42676 0.00277214",
          "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": -4.4207,
      "sigma": 0.0026,
      "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": "-0.44207(26) per atom",
        "note": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/UCCSD_CBS: -4.42071 0.00275895 | 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 = 1.0; journal and arXiv v2 print the same cell; dataset file N_10_OBC/R_1.0/UCCSD_CBS",
          "reported_as": "-0.44207(26) per atom (Hartree); dataset '-4.42071 0.00275895' (total)",
          "conversion": "-0.44207 x 10 = -4.4207; dataset -4.42071 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 0.00026 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 0.00275895 total = 0.000276 per atom; identical to the RCCSD value of the same paper on this instance (UHF collapses to RHF here, dataset UHF = RHF); not a duplicate-row: the paper prints both methods; 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#0 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.44207(26) per atom",
          "location": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/UCCSD_CBS: -4.42071 0.00275895",
          "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": -4.15363,
      "sigma": 0.0016,
      "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": "-4.15363(16) (printed as the H10 total, in a column of per-atom values)",
        "note": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/UHF_CBS: -4.1536325 0.0018030 | 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. | The complete-basis UHF value lies 0.001254 Ha (total) above the paper's own UHF/cc-pV5Z energy -4.154883934306 on the same geometry, although a finite-basis Hartree-Fock energy bounds the complete-basis limit from above: a property of the fit, noted only, no flag (ruled 2026-10-24).",
        "secondary_of": null
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sigma",
          "from": 0.00016,
          "to": 0.0016,
          "checked_on": "2026-10-24",
          "reported_as": "-4.15363(16) (Table III second block, UHF column, R = 1.0; value printed as the H10 total)",
          "location": "Table III (second block), R = 1.0 row, UHF column: journal txt line 1297, arXiv v2 txt line 1280; dataset file N_10_OBC/R_1.0/UHF_CBS = '-4.1536325 0.0018030'",
          "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: (16) on 5 decimals = 0.00016 Ha per atom; total = 0.00016 x 10 = 0.0016 Ha. Dataset second number 0.001803 Ha is the total (standard error of A in Eq. (4), reproduced exactly by an unweighted 4-point DZ..5Z fit: A = -4.1536325, se 0.001803); 0.001803/10 = 0.0001803 per atom, ratio printed/(dataset/10) = 0.887. Stored sigma_per_site 0.000016 = paren / 10, i.e. total 0.00016 = 0.0887 x the dataset total.; per atom 0.000016000000000000003 -> 0.00016, 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 0.0001803 per atom, total 0.001803). It is a fit uncertainty of an extrapolated row, not a sampling error.",
          "source_entry": "h-motta17-uhf-c1#0 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-4.15363(16) (printed as the H10 total, in a column of per-atom values)",
          "location": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/UHF_CBS: -4.1536325 0.0018030",
          "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": -4.41499,
      "sigma": 0.00009,
      "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": "-0.441499(9) per atom",
        "note": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/VMC_AGP_basis-TZ: -4.41499134293753 8.925990089022460E-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 = 1.0, column VMC(AGP); journal text line 1297, arXiv layout line 1301; dataset N_10_OBC/R_1.0/VMC_AGP_basis-TZ",
          "reported_as": "−0.441499(9) (per atom, Hartree); journal and arXiv v2 identical",
          "conversion": "-0.441499 x 10 = -4.414990 Ha total; sigma 9e-6 x 10 = 9e-5 Ha. Dataset -4.41499134293753 8.925990089022460E-005 (total) -> -0.441499134 per atom, rounds to the printed value; dataset sigma/10 = 8.926e-6",
          "note": "chain of N = 10 atoms, open (finite molecule), R = 1 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 0.931 mHa/atom above the same paper's LR-DMC(AGP) on this instance and 1.741 mHa/atom above MRCI+Q (CBS) (variational ordering holds).",
          "secondary_of": null,
          "source_entry": "h-motta17-vmc#5 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -4.4061,
      "sigma": 0.0001,
      "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": "-0.44061(1) per atom",
        "note": "Table III (second block), R = 1 row; sources/1705.01608.txt line 1280; 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_1.0/VMC_LDA_basis-TZ: -4.40614443735753 1.047289398018219E-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:1705.01608v2 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 = 1.0, column VMC(LDA); journal text line 1297, arXiv layout line 1301; dataset N_10_OBC/R_1.0/VMC_LDA_basis-TZ",
          "reported_as": "−0.44061(1) (per atom, Hartree); journal and arXiv v2 identical",
          "conversion": "-0.44061 x 10 = -4.406100 Ha total; sigma 1e-5 x 10 = 1e-4 Ha. Dataset -4.40614443735753 1.047289398018219E-004 (total) -> -0.440614444 per atom, rounds to the printed value; dataset sigma/10 = 1.047e-5",
          "note": "chain of N = 10 atoms, open (finite molecule), R = 1 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 1.483 mHa/atom above the same paper's LR-DMC(LDA) on this instance and 2.630 mHa/atom above MRCI+Q (CBS) (variational ordering holds).",
          "secondary_of": null,
          "source_entry": "h-motta17-vmc#7 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    }
  ],
  "url": "https://qmbl.org/i/Hchain/chain_10_O_R1_none/",
  "per_site_divisor": 10,
  "per_site_label": "E/N (Ha)",
  "best": {
    "exact": null,
    "variational": {
      "energy": -4.41499,
      "sigma": 0.00009,
      "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": -0.44149900000000003
    },
    "projected": {
      "energy": -4.4243,
      "sigma": 0.00007,
      "method": "LR-DMC",
      "ansatz": "AGP",
      "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": -0.44243
    },
    "extrapolated": {
      "energy": -4.4324,
      "sigma": 0.0032,
      "method": "MRCI+Q",
      "ansatz": null,
      "method_detail": "AFQMC complete-basis energy at R = 1.0 plus the MRCI+Q minus AFQMC complete-basis difference at R = 1.2 (Table III caption); 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": -0.44324
    },
    "approximate": {
      "energy": -4.4268,
      "sigma": 0.0021,
      "method": "RCCSD(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": -0.44268
    },
    "below_exact": []
  },
  "no_best_reason": null,
  "record": {
    "energy": -4.4324,
    "sigma": 0.0032,
    "method": "MRCI+Q",
    "ansatz": null,
    "method_detail": "AFQMC complete-basis energy at R = 1.0 plus the MRCI+Q minus AFQMC complete-basis difference at R = 1.2 (Table III caption); 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": -0.44324
  },
  "no_record_reason": null
}