{
  "model": "Hchain",
  "lattice": "chain",
  "n_sites": 10,
  "boundary": "O",
  "params": {
    "N_up": 5,
    "N_dn": 5,
    "R": 1.6,
    "basis": "none"
  },
  "instance_id": "Hchain/chain_10_O_R1.6_none",
  "rows": [
    {
      "energy": -5.6315,
      "sigma": 0.0012,
      "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": "-0.56315(12) per atom",
        "note": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/AFQMC_CBS: -5.63153 0.00115245 | 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 = 1.6 row, AFQMC column (journal p. 031059-20)",
          "reported_as": "-0.56315(12) per atom",
          "conversion": "-0.56315 x 10 = -5.63150 Ha total; sigma 1e-04 x 10 = 1e-03",
          "note": "Journal and arXiv v2 cells identical (Table III (first block): journal text line 1288, arXiv text line 1270). Dataset N_10_OBC/R_1.6/AFQMC_CBS '-5.63153 0.00115245' agrees within the printed digits. 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#21 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -5.6258,
      "sigma": 0.003,
      "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": "-0.56258(30) per atom",
        "note": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/DMET_2_CBS: -5.6258 0.00300588 | 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) text (sources/1705.01608-PhysRevX.7.031059.txt) and arXiv:1705.01608 text (sources/1705.01608.txt); dataset github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, raw files fetched 2026-10-24 (run sources/1705.01608-data-raw-dmet-c1.json) and the committed TSV; node scripts out/h-motta17-dmet-c1/verify.mjs, rank.mjs",
          "location": "Table III (first block), DMET[2] column, R = 1.6 row: arXiv -0.56258(30) (arXiv txt line 1270), journal -0.56258(30) (journal txt line 1288); dataset file N_10_OBC/R_1.6/DMET_2_CBS = '-5.6258 0.00300588' (per atom -0.56258; the table cell is rounded from it, offset 0.0e+0 per atom)",
          "reported_as": "-0.56258(30) per atom",
          "conversion": "-0.56258 x 10 = -5.6258 Ha; sigma 0.0003 x 10 = 0.003 Ha",
          "note": "instance (chain, OBC, N = 10, N_up = N_dn = 5, R = 1.6 bohr, basis none), fragment size, bound_type extrapolated, sampled false and peer_reviewed agree. sigma is the CBS fitting uncertainty, dataset second column 0.00300588 total = 3.006e-4 per atom; CBS extrapolation per Eqs. (4)-(6) (RHF exponential in x, correlation alpha + beta/x^3).",
          "secondary_of": null,
          "source_entry": "h-motta17-dmet-c1#16 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.56258(30) per atom",
          "location": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/DMET_2_CBS: -5.6258 0.00300588",
          "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": -5.62878,
      "sigma": 0.00006,
      "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": "-0.562878(6) per atom",
        "note": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/LRDMC_AGP_basis-TZ: -5.62877909685974 5.462790894697366E-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 = 1.6, column LR-DMC(AGP); journal txt line 1288, arXiv txt line 1270; dataset N_10_OBC/R_1.6/LRDMC_AGP_basis-TZ",
          "reported_as": "-0.562878(6) per atom (journal and arXiv identical); dataset \"-5.62877909685974 5.462790894697366E-005\" (total, second number its uncertainty)",
          "conversion": "-0.562878 x 10 = -5.62878 Ha total; sigma 6e-6 x 10 = 6e-5 Ha. Dataset -5.62877909685974/10 = -0.562877910 rounds to the printed value; dataset bar 5.463e-6/atom does not round to the printed last digit (6), off by one in the last digit; stored follows the printed (journal) 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#15 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -5.629,
      "sigma": 0.00007,
      "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": "-0.562900(7) per atom",
        "note": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/LRDMC_LDA_basis-TZ: -5.62900079058741 7.088643856917804E-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 = 1.6, column LR-DMC(LDA); journal txt line 1288, arXiv txt line 1270; dataset N_10_OBC/R_1.6/LRDMC_LDA_basis-TZ",
          "reported_as": "-0.562900(7) per atom (journal and arXiv identical); dataset \"-5.62900079058741 7.088643856917804E-005\" (total, second number its uncertainty)",
          "conversion": "-0.5629 x 10 = -5.629 Ha total; sigma 7e-6 x 10 = 7e-5 Ha. Dataset -5.62900079058741/10 = -0.562900079 rounds to the printed value; dataset bar 7.089e-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#16 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -5.6321,
      "sigma": 0.0007,
      "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": "-0.56321(7) per atom",
        "note": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/MRCI+Q+F12_CBS: -5.632120 0.000737 | 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 = 1.6",
          "reported_as": "-0.56321(7) per atom (Hartree)",
          "conversion": "-0.56321 x 10 = -5.6321 Ha total; sigma 7e-05 x 10 = 0.0007 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_1.6/MRCI+Q+F12_CBS = '-5.632120 0.000737' 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#13 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.56321(7) per atom",
          "location": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/MRCI+Q+F12_CBS: -5.632120 0.000737",
          "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": -5.63246,
      "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": "-0.56324(8) per atom",
        "note": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/MRCI+Q_CBS: -5.632460 0.000831 | 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 = 1.6 row, column MRCI+Q (arXiv line 1270, journal line 1288); dataset N_10_OBC/R_1.6/MRCI+Q_CBS",
          "reported_as": "-0.56324(8) (Hartree per atom; journal prints the same cell)",
          "conversion": "-0.56324 x 10 = -5.6324 Ha total; sigma 0.00008 x 10 = 0.0008; dataset -5.632460 0.000831 (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#15 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "energy",
          "from": -5.6324,
          "to": -5.63246,
          "checked_on": "2026-10-24",
          "reported_as": "-0.56324(8) per atom",
          "location": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270",
          "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_1.6/MRCI+Q_CBS",
          "conversion": "repository total -5.632460 / 10 = -0.5632460 per atom; the printed -0.56324 is that value truncated to 5 decimals, not rounded; per atom -0.56324 -> -0.563246, 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": "-0.56324(8) per atom",
          "location": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/MRCI+Q_CBS: -5.632460 0.000831",
          "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": -5.60113,
      "sigma": 0.0001,
      "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": "-0.56011(1) per atom",
        "note": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/PC-NEVPT2_CBS: -5.60113 0.000276705 | 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 = 1.6 row, column PC-NEVPT2 (arXiv layout line 1270, journal layout line 1194); dataset file N_10_OBC/R_1.6/PC-NEVPT2_CBS",
          "reported_as": "-0.56011(1) (Hartree per atom; journal prints -0.56011(1) identically, arXiv v2 the same)",
          "conversion": "-0.56011 x 10 = -5.6011 Ha total; dataset -5.60113 0.000276705 (total) = -0.560113 per atom, the table truncates it to 5 decimals (table - dataset/10 = 0.000003)",
          "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 -5.3682046 + 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 -5.601131, 0.00 mHa total from the dataset CBS -5.60113, so the value is the PC-NEVPT2 extrapolation over cc-pVDZ/TZ/QZ. Printed error (1) vs dataset uncertainty 2.77e-5 per atom: 2.77 in the last digit (the table's error digit is neither the truncated nor the rounded dataset uncertainty; it only enters reported_as). No duplicate on the instance.",
          "secondary_of": null,
          "source_entry": "h-motta17-pc-nevpt2#8 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sigma",
          "from": null,
          "to": 0.0001,
          "checked_on": "2026-10-24",
          "reported_as": "-0.56011(1) per atom",
          "location": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270",
          "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: 0.00001 Ha per atom; per atom null -> 0.00001, 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#9 (qmbl-verify 2026-10-23/24, ambiguous); ruling 2, 2026-10-24"
        },
        {
          "field": "energy",
          "from": -5.6011,
          "to": -5.60113,
          "checked_on": "2026-10-24",
          "reported_as": "-0.56011(1) per atom",
          "location": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270",
          "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_1.6/PC-NEVPT2_CBS",
          "conversion": "repository total -5.60113 / 10 = -0.560113 per atom; the printed -0.56011 is that value truncated to 5 decimals (here equal to its rounding; the column truncates elsewhere and never rounds differently); per atom -0.56011 -> -0.5601130000000001, 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": "-0.56011(1) per atom",
          "location": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/PC-NEVPT2_CBS: -5.60113 0.000276705",
          "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": -5.6311,
      "sigma": 0.0009,
      "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": "-0.56311(9) per atom",
        "note": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283; 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_1.6/RCCSD(T)_CBS: -5.63112 0.000955238 | 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": 0.0009,
          "checked_on": "2026-10-24",
          "reported_as": "-0.56311(9) per atom (Hartree)",
          "location": "Table III (CBS), column RCCSD(T), row R = 1.6; journal text and arXiv v2 text print the same cell '-0.56311(9)'; dataset file N_10_OBC/R_1.6/RCCSD(T)_CBS = '-5.63112 0.000955238'",
          "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 (9) on the fifth decimal = 0.00009 Ha per atom; total sigma 0.0009 Ha. Dataset second number 0.000955238 (total) = 0.000096 per atom; per atom null -> 0.00009, 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#16 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.56311(9) per atom",
          "location": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283; 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_1.6/RCCSD(T)_CBS: -5.63112 0.000955238",
          "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": -5.3682046,
      "sigma": 0.0002567,
      "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": "-5.3682046 0.0002567 (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_1.6/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. | The complete-basis RHF value lies 0.0001543 Ha (total) above the paper's own RHF/cc-pV5Z energy -5.368358892993 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": "-5.3682046 0.0002567 (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_1.6/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": -5.63114,
      "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": "-0.56311(14) per atom",
        "note": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283; 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_1.6/SBDMRG_CBS: -5.63114 0.00142334 | 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 = 1.6",
          "reported_as": "-0.56311(14) per atom (Hartree)",
          "conversion": "-0.56311 x 10 = -5.6311 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_1.6/SBDMRG_CBS = '-5.63114 0.00142334' 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#48 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "energy",
          "from": -5.6311,
          "to": -5.63114,
          "checked_on": "2026-10-24",
          "reported_as": "-0.56311(14) per atom",
          "location": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283",
          "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_1.6/SBDMRG_CBS",
          "conversion": "repository total -5.63114 / 10 = -0.563114 per atom; the printed -0.56311 is that value truncated to 5 decimals (here equal to its rounding; the column truncates elsewhere and never rounds differently); per atom -0.56311 -> -0.563114, 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": "-0.56311(14) per atom",
          "location": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283; 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_1.6/SBDMRG_CBS: -5.63114 0.00142334",
          "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": -5.59911,
      "sigma": 0.0001,
      "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": "-0.55991(1) per atom",
        "note": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/SC-NEVPT2_CBS: -5.59911 0.000276668 | 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 = 1.6 row, column SC-NEVPT2 (journal page 20; extracted line: \"1.6 −0.56315ð12Þ −0.56258ð30Þ −0.562878ð6Þ −0.562900ð7Þ −0.56324ð8Þ −0.56321ð7Þ −0.56011ð1Þ −0.55991ð1Þ\")",
          "reported_as": "-0.55991(1) per atom",
          "conversion": "-0.55991 x 10 = -5.5991 (total, Hartree); dataset file N_10_OBC/R_1.6/SC-NEVPT2_CBS: \"-5.59911 0.000276668\" (total, then the fit uncertainty), per atom -0.5599110; table minus dataset 0.000001",
          "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#8 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sigma",
          "from": null,
          "to": 0.0001,
          "checked_on": "2026-10-24",
          "reported_as": "-0.55991(1) per atom",
          "location": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270",
          "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: 0.00001 Ha per atom; per atom null -> 0.00001, 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#9 (qmbl-verify 2026-10-23/24, ambiguous); ruling 2, 2026-10-24"
        },
        {
          "field": "energy",
          "from": -5.5991,
          "to": -5.59911,
          "checked_on": "2026-10-24",
          "reported_as": "-0.55991(1) per atom",
          "location": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270",
          "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_1.6/SC-NEVPT2_CBS",
          "conversion": "repository total -5.59911 / 10 = -0.559911 per atom; the printed -0.55991 is that value truncated to 5 decimals (here equal to its rounding; the column truncates elsewhere and never rounds differently); per atom -0.55991 -> -0.5599109999999999, 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#9 (qmbl-verify 2026-10-23/24, ambiguous); ruling 1, 2026-10-24"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.55991(1) per atom",
          "location": "Table III (first block), R = 1.6 row; sources/1705.01608.txt line 1270; 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_1.6/SC-NEVPT2_CBS: -5.59911 0.000276668",
          "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": -5.6311,
      "sigma": 0.0009,
      "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": "-0.56311(9) per atom",
        "note": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283; 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_1.6/UCCSD(T)_CBS: -5.63112 0.000955238 | 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": 0.0009,
          "checked_on": "2026-10-24",
          "reported_as": "-0.56311(9) per atom (Hartree)",
          "location": "Table III (CBS, second block), column UCCSD(T), row R = 1.6; journal text line 1300, arXiv v2 text line 1283, same cell '-0.56311(9)' in both; dataset file N_10_OBC/R_1.6/UCCSD(T)_CBS = '-5.63112 0.000955238'",
          "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 (9) on the fifth decimal = 9e-05 Ha per atom; total sigma 0.0009 Ha. Dataset second number 0.000955238 (total) = 9.55e-05 per atom; per atom null -> 0.00009, 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 -5.631124 vs dataset -5.63112; the dataset uncertainty equals sqrt(sigma_A^2 + se(alpha)^2) = sqrt(0.0002567^2 + 0.000920571^2) = 0.000955691.",
          "source_entry": "h-motta17-uccsd-t-#16 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-0.56311(9) per atom",
          "location": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283; 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_1.6/UCCSD(T)_CBS: -5.63112 0.000955238",
          "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": -5.3682,
      "sigma": 0.0003,
      "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": "-5.36820(3) (printed as the H10 total, in a column of per-atom values)",
        "note": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283; 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_1.6/UHF_CBS: -5.3682046 0.0002567 | 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 0.0001589 Ha (total) above the paper's own UHF/cc-pV5Z energy -5.368358893359 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": 0.00003,
          "to": 0.0003,
          "checked_on": "2026-10-24",
          "reported_as": "-5.36820(3) (Table III second block, UHF column, R = 1.6; value printed as the H10 total)",
          "location": "Table III (second block), R = 1.6 row, UHF column: journal txt line 1300, arXiv v2 txt line 1283; dataset file N_10_OBC/R_1.6/UHF_CBS = '-5.3682046 0.0002567'",
          "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: (3) on 5 decimals = 0.00003 Ha per atom; total = 0.00003 x 10 = 0.0003 Ha. Dataset second number 0.0002567 Ha is the total (standard error of A in Eq. (4), reproduced exactly by an unweighted 4-point DZ..5Z fit: A = -5.3682046, se 0.0002567); 0.0002567/10 = 0.00002567 per atom, ratio printed/(dataset/10) = 1.169. Stored sigma_per_site 0.000003 = paren / 10, i.e. total 0.00003 = 0.1169 x the dataset total.; per atom 0.000003 -> 0.00003, 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 0.00002567 per atom, total 0.0002567). It is a fit uncertainty of an extrapolated row, not a sampling error.",
          "source_entry": "h-motta17-uhf-c1#21 (qmbl-verify 2026-10-23/24, correction; skeptic upheld)"
        },
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-5.36820(3) (printed as the H10 total, in a column of per-atom values)",
          "location": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283; 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_1.6/UHF_CBS: -5.3682046 0.0002567",
          "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": -5.62237,
      "sigma": 0.00005,
      "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": "-0.562237(5) per atom",
        "note": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283; 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_1.6/VMC_AGP_basis-TZ: -5.62237281591601 5.427152652811258E-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 = 1.6, column VMC(AGP); journal text line 1300, arXiv layout line 1304; dataset N_10_OBC/R_1.6/VMC_AGP_basis-TZ",
          "reported_as": "−0.562237(5) (per atom, Hartree); journal and arXiv v2 identical",
          "conversion": "-0.562237 x 10 = -5.622370 Ha total; sigma 5e-6 x 10 = 5e-5 Ha. Dataset -5.62237281591601 5.427152652811258E-005 (total) -> -0.562237282 per atom, rounds to the printed value; dataset sigma/10 = 5.427e-6",
          "note": "chain of N = 10 atoms, open (finite molecule), R = 1.6 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 0.641 mHa/atom above the same paper's LR-DMC(AGP) on this instance and 1.003 mHa/atom above MRCI+Q (CBS) (variational ordering holds).",
          "secondary_of": null,
          "source_entry": "h-motta17-vmc#15 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    },
    {
      "energy": -5.61823,
      "sigma": 0.00007,
      "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": "-0.561823(7) per atom",
        "note": "Table III (second block), R = 1.6 row; sources/1705.01608.txt line 1283; 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_1.6/VMC_LDA_basis-TZ: -5.61822912828052 7.089613581300146E-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 = 1.6, column VMC(LDA); journal text line 1300, arXiv layout line 1304; dataset N_10_OBC/R_1.6/VMC_LDA_basis-TZ",
          "reported_as": "−0.561823(7) (per atom, Hartree); journal and arXiv v2 identical",
          "conversion": "-0.561823 x 10 = -5.618230 Ha total; sigma 7e-6 x 10 = 7e-5 Ha. Dataset -5.61822912828052 7.089613581300146E-005 (total) -> -0.561822913 per atom, rounds to the printed value; dataset sigma/10 = 7.090e-6",
          "note": "chain of N = 10 atoms, open (finite molecule), R = 1.6 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 1.077 mHa/atom above the same paper's LR-DMC(LDA) on this instance and 1.417 mHa/atom above MRCI+Q (CBS) (variational ordering holds).",
          "secondary_of": null,
          "source_entry": "h-motta17-vmc#16 (qmbl-verify 2026-10-23/24, verified)"
        }
      }
    }
  ],
  "url": "https://qmbl.org/i/Hchain/chain_10_O_R1.6_none/",
  "per_site_divisor": 10,
  "per_site_label": "E/N (Ha)",
  "best": {
    "exact": null,
    "variational": {
      "energy": -5.62237,
      "sigma": 0.00005,
      "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": -0.562237
    },
    "projected": {
      "energy": -5.629,
      "sigma": 0.00007,
      "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": -0.5629
    },
    "extrapolated": {
      "energy": -5.63246,
      "sigma": 0.0008,
      "method": "MRCI+Q",
      "ansatz": null,
      "method_detail": "(10,10) CASSCF reference, Davidson correction; 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": -0.563246
    },
    "approximate": {
      "energy": -5.6311,
      "sigma": 0.0009,
      "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": -0.56311
    },
    "below_exact": []
  },
  "no_best_reason": null,
  "record": {
    "energy": -5.63246,
    "sigma": 0.0008,
    "method": "MRCI+Q",
    "ansatz": null,
    "method_detail": "(10,10) CASSCF reference, Davidson correction; 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": -0.563246
  },
  "no_record_reason": null
}