{
  "model": "Hchain",
  "lattice": "chain",
  "n_sites": 10,
  "boundary": "O",
  "params": {
    "N_up": 5,
    "N_dn": 5,
    "R": 3.6,
    "basis": "cc-pVTZ"
  },
  "instance_id": "Hchain/chain_10_O_R3.6_ccpvtz",
  "rows": [
    {
      "energy": -5.1471,
      "sigma": 0.000469041,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "ph-AFQMC",
      "ansatz": null,
      "method_detail": "multi-determinant trial (dataset label AFQMC-MD)",
      "method_as_published": "AFQMC [phaseless, multi-determinant trial (dataset label AFQMC-MD)]",
      "family": "AFQMC / GFMC",
      "bound_type": "projected",
      "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-5.1471 0.000469041 (total for N = 10; second number the stated uncertainty)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/AFQMC-MD_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null
      }
    },
    {
      "energy": -5.1507,
      "sigma": 0.0003,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "ph-AFQMC",
      "ansatz": null,
      "method_detail": "single-determinant trial (dataset label AFQMC-SD)",
      "method_as_published": "AFQMC [phaseless, single-determinant trial (dataset label AFQMC-SD)]",
      "family": "AFQMC / GFMC",
      "bound_type": "projected",
      "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-5.1507   0.0003 (total for N = 10; second number the stated uncertainty)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/AFQMC-SD_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null
      }
    },
    {
      "energy": -5.149908,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "DMET",
      "ansatz": null,
      "method_detail": "fragment of 2 atoms",
      "method_as_published": "DMET [fragment of 2 atoms]",
      "family": "other",
      "bound_type": "projected",
      "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-5.149908 (total for N = 10)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/DMET_2_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "journal PRX 7, 031059 (2017) 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": "dataset file N_10_OBC/R_3.6/DMET_2_basis-TZ = '-5.149908' (raw GitHub file at b99a183 and committed TSV agree)",
          "reported_as": "-5.149908 (total for N = 10)",
          "conversion": "printed as the total for N = 10; per atom -0.5149908",
          "note": "instance (chain, OBC, N = 10, N_up = N_dn = 5, R = 3.6 bohr, basis cc-pVTZ), fragment size, bound_type projected, sampled false and peer_reviewed agree. Lies below DMRG (754:1705.01608:-5.144800:d=-5.11mHa) and MRCI+Q (767:1705.01608:-5.144630:d=-5.28mHa) but above the multi-determinant AFQMC row (742:1705.01608:-5.150700(0.0003):d=0.79mHa), so it would not hold the record; DMET is not variational (Table I).",
          "secondary_of": null,
          "source_entry": "h-motta17-dmet-c1#62 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-5.149908 (total for N = 10)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/DMET_2_basis-TZ 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": -5.1448,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "DMRG",
      "ansatz": null,
      "method_detail": "Block, bond dimension up to 2000",
      "method_as_published": "DMRG [Block, bond dimension up to 2000]",
      "family": "tensor network",
      "bound_type": "variational",
      "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-5.1448 (total for N = 10)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/DMRG_basis-TZ 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. | Read as the variational energy of the final sweep at bond dimension D = 2000 (Appendix A runs Block with the standard settings of Ref. [66], whose schedule ends at the maximum M; the paper names no extrapolation in the bond dimension). Medium confidence: Ref. [66] also describes extrapolation to zero discarded weight, and the paper does not say whether these energies were extrapolated (ruled 2026-10-24). | reader confidence medium",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX commit b99a183 (raw file fetched from GitHub, sources/1705.01608-data-raw-dmrg.json, and the committed TSV); paper arXiv:1705.01608 text (dated 2017-11-08) and journal PRX 7, 031059 (2017) text; parsed with python json/str.split",
          "location": "dataset file N_10_OBC/R_3.6/DMRG_basis-TZ (the paper prints no finite-N DMRG value: Tables II-IV have no DMRG column, Table V is TDL)",
          "reported_as": "-5.1448 (Hartree, total for N = 10, nuclear repulsion included)",
          "conversion": "total as printed; per atom -5.1448/10 = -0.51448 = stored eps -0.51448",
          "note": "OBC equispaced chain, R in bohr, neutral N_up = N_dn = N/2, basis per file name (README: STO = STO-6G, DZ = cc-pVDZ, TZ = cc-pVTZ); Appendix A lists this (N, basis) among the Block DMRG runs, D up to 2000; no uncertainty printed; bound_type variational kept (paper names no bond-dimension extrapolation)",
          "secondary_of": null,
          "source_entry": "h-motta17-dmrg#29 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "corrections": [
        {
          "field": "confidence",
          "from": "high",
          "to": "medium",
          "checked_on": "2026-10-24",
          "reported_as": "-5.1448 (total for N = 10)",
          "location": "Appendix A (DMRG) and Ref. [66]",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text",
          "conversion": "none",
          "reason": "Ruling 3 (2026-10-24): the Motta 2017 DMRG rows stay variational (final sweep at D = 2000) with medium confidence, since the text does not exclude an extrapolation in the discarded weight.",
          "source_entry": "ruling 3, 2026-10-24"
        }
      ]
    },
    {
      "energy": -4.97206777,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "GF2",
      "ansatz": null,
      "method_detail": "self-consistent",
      "method_as_published": "GF2 [self-consistent]",
      "family": "other",
      "bound_type": "approximate",
      "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-4.97206777 (total for N = 10)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/GF2_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "dataset file fetched raw from GitHub at b99a183 (fetch_raw.mjs) and compared byte for byte with sources/1705.01608-data-b99a183.tsv (check.mjs); method definitions from the PRX journal text",
          "location": "data repository file N_10_OBC/R_3.6/GF2_basis-TZ",
          "reported_as": "-4.97206777 (file content, total for N = 10, Hartree)",
          "conversion": "stored as the total -4.97206777 Ha; eps = -4.97206777 / 10 = -0.497206777",
          "note": "Instance agrees: H10 chain, OBC, R = 3.6 bohr, cc-pVTZ (dataset key TZ = cc-pVTZ per the repository README), N_up = N_dn = 5. GF2 (RHF-based) in cc-pVTZ; no table of the paper prints GF2 in this basis (Tables II-VI read), so the dataset is the first print and the paper the method reference (RULES 8). bound_type approximate, sampled false, sigma null agree; deterministic, energy converged to 1e-6 Ha. Totals include nuclear repulsion (dataset FCI = QMBL pyscf FCI to < 5e-9 Ha). No row from another batch on the instance carries this number.",
          "secondary_of": null,
          "source_entry": "h-motta17-gf2#33 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-4.97206777 (total for N = 10)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/GF2_basis-TZ 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": -5.14463329,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "MRCI+Q",
      "ansatz": null,
      "method_detail": "(10,10) CASSCF reference, Davidson correction",
      "method_as_published": "MRCI+Q [(10,10) CASSCF reference, Davidson correction]",
      "family": "FCIQMC / CC",
      "bound_type": "projected",
      "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "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": "-0.514463 per atom",
        "note": "Table IV, R = 3.6 row; sources/1705.01608.txt line 1412; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/MRCI+Q_basis-TZ: -5.14463329 | 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 IV, R = 3.6 row, column cc-pVTZ (arXiv line 1412, journal line 1324); dataset N_10_OBC/R_3.6/MRCI+Q_basis-TZ",
          "reported_as": "-0.514463 (Hartree per atom; journal prints -0.514 463)",
          "conversion": "-0.514463 x 10 = -5.14463 Ha total; dataset -5.14463329 (total), table - dataset/10 = 3.29e-7 per atom (rounded)",
          "note": "N = 10, OBC, neutral S_z = 0, R in bohr, basis mapping DZ/TZ/QZ/5Z -> cc-pVxZ right, nuclear repulsion included; internally contracted MRCI (Werner-Knowles, MOLPRO) from a (10,10) CASSCF state with Davidson correction; bound_type projected per RULES 13.4; sigma null correct (deterministic).",
          "secondary_of": null,
          "source_entry": "h-motta17-mrci-q#63 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "energy",
          "from": -5.14463,
          "to": -5.14463329,
          "checked_on": "2026-10-24",
          "reported_as": "-0.514463 per atom",
          "location": "Table IV, R = 3.6 row; sources/1705.01608.txt line 1412",
          "version_read": "PRX 7, 031059 (2017) journal text and arXiv:1705.01608v2 text (the cells agree); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183 (sources/1705.01608-data-b99a183.tsv), file N_10_OBC/R_3.6/MRCI+Q_basis-TZ",
          "conversion": "repository total -5.14463329 / 10 = -0.514463329 per atom; the printed -0.514463 is that value truncated to 6 decimals (here equal to its rounding; the column truncates elsewhere and never rounds differently); per atom -0.514463 -> -0.514463329, 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": "-0.514463 per atom",
          "location": "Table IV, R = 3.6 row; sources/1705.01608.txt line 1412; version read: journal PDF (PRX 7, 031059, APS, sources/1705.01608-PhysRevX.7.031059.txt) and arXiv text; the table values agree digit for digit. Dataset file N_10_OBC/R_3.6/MRCI+Q_basis-TZ: -5.14463329",
          "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": -5.14368912,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "MRCI",
      "ansatz": null,
      "method_detail": "(10,10) CASSCF reference, internally contracted",
      "method_as_published": "MRCI [(10,10) CASSCF reference, internally contracted]",
      "family": "FCIQMC / CC",
      "bound_type": "variational",
      "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-5.14368912 (total for N = 10)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/MRCI_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, raw file fetched with node (out/h-motta17-mrci/fetch_mrci.mjs) and compared mechanically (out/h-motta17-mrci/compare.mjs); conventions from Phys. Rev. X 7, 031059 (2017), journal text sources/1705.01608-PhysRevX.7.031059.txt and arXiv:1705.01608 (text dated November 8, 2017), sources/1705.01608.txt",
          "location": "N_10_OBC/R_3.6/MRCI_basis-TZ",
          "reported_as": "-5.14368912 (total for N = 10, Hartree)",
          "conversion": "per atom -5.14368912 / 10 = -0.514368912; stored eps -0.514368912",
          "note": "Value byte-identical in the GitHub raw file N_10_OBC/R_3.6/MRCI_basis-TZ at b99a183 (fetched 2026-10-24) and in the committed TSV; eps x 10 = total exactly; N=10 OBC, N_up=N_dn=5, R=3.6 bohr, basis cc-pVTZ (README key TZ); bound_type variational (ic-MRCI, Table I 'Variational: Yes'), sampled false, sigma null correct (single number, deterministic); method_detail matches Appendix A c. MRCI - MRCI+Q (same basis, dataset) = 0.00094417 Ha >= 0; MRCI - DMRG (dataset) = 0.00111088 Ha. The paper prints no MRCI value in cc-pVxZ (Table IV is MRCI+Q only); dataset is the first print, as the row's evidence says. No duplicate: data/Hchain does not exist in the worktree, and no other track-3 row on this instance carries this number.",
          "secondary_of": null,
          "source_entry": "h-motta17-mrci#46 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-5.14368912 (total for N = 10)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/MRCI_basis-TZ 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": -5.13381979,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "PC-NEVPT2",
      "ansatz": null,
      "method_detail": "(10,10) CASSCF reference",
      "method_as_published": "PC-NEVPT2 [(10,10) CASSCF reference]",
      "family": "FCIQMC / CC",
      "bound_type": "approximate",
      "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-5.13381979 (total for N = 10)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/PC-NEVPT2_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "arXiv:1705.01608v2 (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": "dataset file N_10_OBC/R_3.6/PC-NEVPT2_basis-TZ (raw GitHub file HTTP 200 = committed TSV line); the finite-basis PC-NEVPT2 energies are printed in no table of either version (Tables II-IV read: Table II is STO-6G without NEVPT2, Table III is CBS, Table IV is MRCI+Q only)",
          "reported_as": "-5.13381979 (Hartree, total for H10)",
          "conversion": "stored eps -0.513381979 x 10 = -5.13381979; raw file - stored = 0.0e+0",
          "note": "N = 10, OBC (equispaced line), N_up = N_dn = 5, R = 3.6 bohr, basis cc-pVTZ (dataset README: 'DZ : cc-pVDZ', 'TZ : cc-pVTZ', 'QZ : cc-pVQZ'); total with nuclear repulsion (Eq. 1); PC-NEVPT2 from a (10,10) CASSCF zeroth-order state in MOLPRO (App. A); approximate per RULES 13.4 (Table I: NEVPT2 not variational); sigma null correct (deterministic, no uncertainty in the file). The PC label matches the paper: PC-NEVPT2 lies below SC-NEVPT2 at all 35 points, and the CBS files match the PC-NEVPT2 column of Table III (the dataset README's one-line definitions of PC and SC are swapped, a typo in the README only). No duplicate: no other row on the instance carries this number (data/Hchain does not exist; sweep-rows checked).",
          "secondary_of": null,
          "source_entry": "h-motta17-pc-nevpt2#42 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-5.13381979 (total for N = 10)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/PC-NEVPT2_basis-TZ 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": -4.70701824226,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "HF",
      "ansatz": null,
      "method_detail": "restricted",
      "method_as_published": "RHF",
      "family": "mean field",
      "bound_type": "variational",
      "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-4.707018242256 (total for N = 10)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/RHF_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX b99a183, raw file fetched from raw.githubusercontent.com (raw-rhf-b99a183.json), compared with the committed TSV and the stored row by compare.mjs",
          "location": "dataset file N_10_OBC/R_3.6/RHF_basis-TZ (number first printed in the dataset; Table II prints RHF only for H10 STO-6G; journal Appendix B: 'Data not included in the appendixes are available online [11]', Ref. [11] = this repository)",
          "reported_as": "-4.707018242256 (total Hartree for N = 10)",
          "conversion": "total as printed; per atom -4.707018242256/10 = -0.4707018242256 (stored eps identical to 1e-12); no uncertainty in the file, sigma null",
          "note": "Instance chain N = 10, open (folder N_10_OBC), R = 3.6 bohr (folder R_3.6), basis cc-pVTZ (README basis list 'TZ :   cc-pVTZ'), N_up = N_dn = 5. RHF variational (RULES 13.4), deterministic. Raw file equals the committed TSV. No same-number row from another batch on this instance.",
          "secondary_of": null,
          "source_entry": "h-motta17-rhf-c1#59 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-4.707018242256 (total for N = 10)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/RHF_basis-TZ 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": -5.13367458,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "SC-NEVPT2",
      "ansatz": null,
      "method_detail": "(10,10) CASSCF reference",
      "method_as_published": "SC-NEVPT2 [(10,10) CASSCF reference]",
      "family": "FCIQMC / CC",
      "bound_type": "approximate",
      "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-5.13367458 (total for N = 10)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/SC-NEVPT2_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "raw file fetched from github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2d (shared cache sources/hydrogen-benchmark-PRX-b99a183-scnevpt2/), compared mechanically with sources/1705.01608-data-b99a183.tsv (out/h-motta17-sc-nevpt2/check.mjs); method read in PRX 7, 031059 journal PDF Appendix A d (pypdf layout mode)",
          "location": "dataset file N_10_OBC/R_3.6/SC-NEVPT2_basis-TZ",
          "reported_as": "-5.13367458",
          "conversion": "total as printed (file is the H10 total in Hartree, nuclear repulsion included); per atom -5.13367458 / 10 = -0.513367458",
          "note": "raw file = TSV = stored total to 1e-9; basis key TZ = cc-pVTZ (dataset README basis list); N = 10 open chain, R = 3.6 bohr, N_up = N_dn = 5; SC-NEVPT2 on a (10,10) CASSCF zeroth-order state (Appendix A d, journal p. 14), Molpro; approximate (RULES 13.4, NEVPT2); deterministic, no uncertainty in the file, sigma null correct; dataset-only number, cited to the dataset with the paper as method reference (RULES 8); no other row on this instance prints the same number (sweep file checked; data/Hchain does not exist)",
          "secondary_of": null,
          "source_entry": "h-motta17-sc-nevpt2#42 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-5.13367458 (total for N = 10)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/SC-NEVPT2_basis-TZ 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": -5.133672,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "UCCSD(T)",
      "ansatz": null,
      "method_detail": "",
      "method_as_published": "UCCSD(T)",
      "family": "FCIQMC / CC",
      "bound_type": "approximate",
      "bound_type_reason": "finite-order perturbation theory, GW, or a perturbative correction to coupled cluster (track 3, 2026-10-21); error of unknown sign (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-5.133672 (total for N = 10)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/UCCSD(T)_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183a5a2dd2a471bbde3f3c4952cc3d2432ea (2017-10-09, repository HEAD on 2026-10-24, README: CC BY 4.0); all 90 UCCSD(T)_* files fetched raw from GitHub (sources/1705.01608-data-raw-uccsd-t.json, out/h-motta17-uccsd-t-/fetch_raw.mjs), byte-equal to the committed TSV qmbl-wt-hydrogen/sources/1705.01608-data-b99a183.tsv; comparison by out/h-motta17-uccsd-t-/check.py; conventions from journal Phys. Rev. X 7, 031059 (2017; published 2017-09-28, corrected 2021-03-24), publisher PDF text qmbl-wt-hydrogen/sources/1705.01608-PhysRevX.7.031059.txt; arXiv:1705.01608v2 (dated November 8, 2017), qmbl-wt-hydrogen/sources/1705.01608.txt",
          "location": "dataset file N_10_OBC/R_3.6/UCCSD(T)_basis-TZ (the paper prints no UCCSD(T) value for N = 10 in basis cc-pVTZ: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI the thermodynamic limit)",
          "reported_as": "-5.133672 (Hartree, total for N = 10, nuclear repulsion included)",
          "conversion": "total as printed; per atom -5.133672 / 10 = -0.513367200 = stored eps -0.5133672",
          "note": "UCCSD(T) = CCSD with perturbative triples on a UHF reference (journal Sec. III lines 234-237: 'using UHF as a reference state'; dataset README: 'unrestricted coupled-cluster ... perturbative treatment of triples'); PySCF (App. A a); open equispaced chain, N = 10, R = 3.6 bohr, neutral, N_up = N_dn = N/2 (Sec. II), basis cc-pVTZ; total energy in Hartree with nuclear repulsion (C1/C2 card); bound_type approximate per RULES 13.4 (CCSD(T) provisional 2026-10-21); deterministic, no sigma; no duplicate in qmbl-wt-hydrogen/data/ (no Hchain model there: track 3 not loaded); pass 790 SC-NEVPT2 '-5.13367458 (total for N = 10)' agrees within 5e-7 per atom by coincidence (different method)",
          "secondary_of": null,
          "source_entry": "h-motta17-uccsd-t-#50 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-5.133672 (total for N = 10)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/UCCSD(T)_basis-TZ 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": -5.131849,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "UCCSD",
      "ansatz": null,
      "method_detail": "",
      "method_as_published": "UCCSD",
      "family": "FCIQMC / CC",
      "bound_type": "projected",
      "bound_type_reason": "AFQMC, fixed-node or lattice-regularised DMC, coupled cluster, MRCI+Q or an embedding method; not a bound (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-5.131849 (total for N = 10)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/UCCSD_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "journal PDF PRX 7, 031059 (2017) (sources/1705.01608-PhysRevX.7.031059.pdf) and arXiv:1705.01608v2 PDF (dated November 8, 2017), both extracted with pypdf layout mode (out/h-motta17-uccsd-c1/raw/*-layout.txt); data repository github.com/simonsfoundation/hydrogen-benchmark-PRX at b99a183, every UCCSD_* file fetched raw from GitHub on 2026-10-24 (raw/uccsd-files-b99a183.json), byte-equal to the committed TSV",
          "location": "data repository file N_10_OBC/R_3.6/UCCSD_basis-TZ (the paper prints no finite-basis UCCSD value for N = 10 in cc-pVTZ: Table II is STO-6G H10, Table III CBS H10, Table IV MRCI+Q only, Tables V-VI thermodynamic limit)",
          "reported_as": "-5.131849 (total, Hartree)",
          "conversion": "stored per atom -0.5131848999999999 x 10 = -5.131849; equals the file value",
          "note": "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#50 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-5.131849 (total for N = 10)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/UCCSD_basis-TZ 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": -5.04841876212,
      "sigma": null,
      "energy_variance": null,
      "dof": 10,
      "einf": null,
      "v_score": null,
      "method": "HF",
      "ansatz": null,
      "method_detail": "unrestricted",
      "method_as_published": "UHF",
      "family": "mean field",
      "bound_type": "variational",
      "bound_type_reason": "the energy of a stated wave function (Hartree-Fock, DMRG at a stated bond dimension, MRCI, VMC, a neural-network state); an upper bound in the instance's basis (RULES.md 13.4; assigned during source reading)",
      "reference": "M. Motta, D. M. Ceperley, G. K.-L. Chan, J. A. Gomez, E. Gull, S. Guo, C. A. Jiménez-Hoyos, T. N. Lan, J. Li, F. Ma, A. J. Millis, N. V. Prokof’ev, U. Ray, G. E. Scuseria, S. Sorella, E. M. Stoudenmire, Q. Sun, I. S. Tupitsyn, S. R. White, D. Zgid & S. Zhang, Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods, Phys. Rev. X 7, 031059 (2017), arXiv:1705.01608, doi:10.1103/PhysRevX.7.031059",
      "peer_reviewed": true,
      "source": "track3-2026-10-20",
      "provenance": "primary",
      "verified": {
        "checked_on": "2026-10-20",
        "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0; source text of arXiv:1705.01608 read locally (pypdf layout text; the generator finds every value again on its line), no LLM transcription of numbers; single reading",
        "reported_as": "-5.048418762116 (total for N = 10)",
        "note": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/UHF_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference | Hartree, lengths in bohr (Appendix B). Total energies with nuclear repulsion: FCI/STO-6G H10 at R = 1.8 is -5.42438538 in the dataset and -0.542439 per atom in Table II, and the paper's FCI E_inf = -0.471039 is the STO-6G hydrogen-atom energy per atom.",
        "secondary_of": null,
        "second_read": {
          "checked_on": "2026-10-24",
          "scope": "value",
          "method": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX b99a183, raw UHF file fetched from raw.githubusercontent.com (raw-uhf-b99a183.json), compared with the committed TSV, the stored row, the journal text (PRX 7, 031059) and arXiv:1705.01608v2 text by compare.mjs; QMBL pyscf FCI/RHF for STO-6G",
          "location": "dataset file N_10_OBC/R_3.6/UHF_basis-TZ (number first printed in the dataset; the journal cites the repository as Ref. [11], Appendix B 'Data not included in the appendixes are available online [11]')",
          "reported_as": "-5.048418762116 (total Hartree for N = 10)",
          "conversion": "total as printed; per atom -5.048418762116/10 = -0.504841876212 (stored eps identical to 1e-12); no uncertainty in the file, sigma null",
          "note": "Instance chain, N = 10, open (dataset folder N_10_OBC), R = 3.6 bohr, basis cc-pVTZ, N_up = N_dn = 5. UHF = unrestricted Hartree-Fock (journal method list, Ref. [51] Pople-Nesbet): variational (RULES 13.4), deterministic, method_detail empty, peer_reviewed true. Raw file equals the committed TSV; UHF decreases monotonically DZ > TZ > QZ > 5Z (order_check.mjs). Dataset UHF minus RHF: -0.3414 Ha. No duplicate from another batch: the only same-number row on the instance is the same paper's RHF row (UHF converged to the restricted solution), a different method of the same batch; no data/Hchain file exists (track 3 held).",
          "secondary_of": null,
          "source_entry": "h-motta17-uhf-c1#64 (qmbl-verify 2026-10-23/24, verified)"
        }
      },
      "sampled": false,
      "corrections": [
        {
          "field": "sampled",
          "to": false,
          "reported_as": "-5.048418762116 (total for N = 10)",
          "location": "dataset github.com/simonsfoundation/hydrogen-benchmark-PRX, commit b99a183 (2017-10-09, uploaded by the authors), CC BY 4.0, file N_10_OBC/R_3.6/UHF_basis-TZ in sources/1705.01608-data-b99a183.tsv; number first printed in the dataset (RULES.md §8), the paper is the method reference",
          "checked_on": "2026-10-20",
          "reason": "Deterministic, not a Monte Carlo estimate, as the track-3 reader recorded it (pass row `sampled`); the method string alone reads the other way (units.mjs, isSampled).",
          "source_entry": "passes/track3/sweep-rows-2026-10-20-hydrogen.json"
        }
      ]
    }
  ],
  "url": "https://qmbl.org/i/Hchain/chain_10_O_R3.6_ccpvtz/",
  "per_site_divisor": 10,
  "per_site_label": "E/N (Ha)",
  "best": {
    "exact": null,
    "variational": {
      "energy": -5.1448,
      "sigma": null,
      "method": "DMRG",
      "ansatz": null,
      "method_detail": "Block, bond dimension up to 2000",
      "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": -0.51448
    },
    "projected": {
      "energy": -5.1507,
      "sigma": 0.0003,
      "method": "ph-AFQMC",
      "ansatz": null,
      "method_detail": "single-determinant trial (dataset label AFQMC-SD)",
      "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": -0.5150699999999999
    },
    "extrapolated": null,
    "approximate": {
      "energy": -5.13381979,
      "sigma": null,
      "method": "PC-NEVPT2",
      "ansatz": null,
      "method_detail": "(10,10) CASSCF reference",
      "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": -0.513381979
    },
    "below_exact": []
  },
  "no_best_reason": null,
  "record": {
    "energy": -5.1507,
    "sigma": 0.0003,
    "method": "ph-AFQMC",
    "ansatz": null,
    "method_detail": "single-determinant trial (dataset label AFQMC-SD)",
    "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": -0.5150699999999999
  },
  "no_record_reason": null
}