{"artifacts":{"sha256:d6a5cae2198aa088/p6/tab-2":{"artifact":"table","caption":"Prediction of enthalpies of formation at 298 K from first principles","label":"2","page":6}},"cite_as":{"also_cite":["the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work)"],"bibtex":"@misc{orchid_literature_2026,\n  author    = {Arr{\\'o}yave, Raymundo and Saal, James and Shin, Dongwon},\n  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},\n  version   = {2026.10},\n  publisher = {Zenodo},\n  year      = {2026},\n  doi       = {10.5281/zenodo.23735569},\n  url       = {https://doi.org/10.5281/zenodo.23735569},\n  note      = {Version 1, machine-extracted}\n}","dataset":"literature","doi":"10.5281/zenodo.23735569","license":"CC-BY-4.0","part_of":{"bibtex":"@misc{orchid_data_2026,\n  author    = {Arr{\\'o}yave, Raymundo and Saal, James and Shin, Dongwon},\n  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},\n  version   = {2026.10},\n  publisher = {Zenodo},\n  year      = {2026},\n  doi       = {10.5281/zenodo.23736065},\n  url       = {https://doi.org/10.5281/zenodo.23736065},\n  note      = {Version 1, machine-extracted}\n}","doi":"10.5281/zenodo.23736065","text":"R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23736065","title":"ORCHID data: umbrella record of the ORCHID datasets","url":"https://doi.org/10.5281/zenodo.23736065"},"release_tag":"v2026.10","status":"Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.","text":"R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735569","title":"ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature","url":"https://doi.org/10.5281/zenodo.23735569","version":"2026.10"},"contexts":{},"elements":["CU","H","PD"],"licence":"CC BY 4.0 (ORCHID data; quotes are short excerpts kept for verification, the publishers' copyright, not relicensed)","models":{},"note":"records[].locator.ref -> artifacts; records[].model -> models (full records: orchid-literature.jsonl.gz)","papers":{"doi:10.1016/j.calphad.2007.02.002":{"authors":["Weiming Huang","Susanne M. Opalka","Da Wang","Ted B. Flanagan"],"citation":"Weiming Huang, Susanne M. Opalka, Da Wang, Ted B. Flanagan, Thermodynamic modelling of the Cu–Pd–H system, Calphad 31, 315-329 (2007).","container":"Calphad","doi":"10.1016/j.calphad.2007.02.002","doi_url":"https://doi.org/10.1016/j.calphad.2007.02.002","id":"doi:10.1016/j.calphad.2007.02.002","kind":"corpus_paper","metadata_source":"crossref","pdf_sha256_prefix":"d6a5cae2198aa088","roles":["reporting_paper"],"source_kinds":["journal_article"],"title":"Thermodynamic modelling of the Cu–Pd–H system","year":2007}},"part":1,"parts":1,"records":[{"chemical_system":"CU-H-PD","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":298.15,"before":298.0,"evidence":{"printed":"298"},"field":"temperature_K","gate":"G1","rule":"standard_reference_temperature"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["reference-dependent quantity without a resolved reference state"],"state_fully_specified":false},"fold_lpo":0,"fold_lso":0,"id":"ORC-3RSA72WRQL.d1836a","locator":{"ref":"sha256:d6a5cae2198aa088/p6/tab-2","row":3},"merged_ids":["ORC-3RSA72WRQL.62cc3b"],"method":"first principles","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2007.02.002","own_work_of_paper":true},"overall_composition":{"H":0.5,"PD":0.25},"overall_composition_basis":"from_formula","paper":"doi:10.1016/j.calphad.2007.02.002","paper_id":"doi:10.1016/j.calphad.2007.02.002","phases":[{"label":"CuPdH2 B2","label_variants":["B2"]}],"pid":"sha256:d6a5cae2198aa088/p6/tab-2/r03#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"HM_FORM","property_group":"formation","property_printed":"ΔHformation (298 K)","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"CU":{"phase":"printed:fcc-Cu, fcc-Pd, and 1 bar H2 gas at 298 K"},"H":{"phase":"printed:fcc-Cu, fcc-Pd, and 1 bar H2 gas at 298 K"},"PD":{"phase":"printed:fcc-Cu, fcc-Pd, and 1 bar H2 gas at 298 K"}},"source_system":"CU-H-PD","system":"CU-H-PD","temperature_K":298.15,"temperature_K_stored":298.0,"temperature_basis":"printed","temperature_printed":"298","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":0.116},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":9.966,"sigma_method":{"basis":"calibrated","ci95":[6.939,13.23],"class":"dft","entry":"dft/literature/strata/pblock_anion","floor":9.966,"floor_unit":"kJ/mol-atom","n_pairs":123,"stratum":"literature/pblock_anion","value":9.966},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"kJ/mol-atom","value_type":"HM_FORM"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"kJ/mol-atom","unit_basis":"printed_unit","unit_printed":"kJ/mol atom","unit_stored":"J/mol-atom","value":2.32,"value_printed":2.32,"value_stored":2320.0},{"chemical_system":"CU-H-PD","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":298.15,"before":298.0,"evidence":{"printed":"298"},"field":"temperature_K","gate":"G1","rule":"standard_reference_temperature"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["reference-dependent quantity without a resolved reference state"],"state_fully_specified":false},"fold_lpo":0,"fold_lso":0,"id":"ORC-UYCGVVKQKD.1859ac","locator":{"ref":"sha256:d6a5cae2198aa088/p6/tab-2","row":4},"merged_ids":["ORC-UYCGVVKQKD.54f188"],"method":"first principles","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2007.02.002","own_work_of_paper":true},"overall_composition":{"H":0.333333,"PD":0.333333},"overall_composition_basis":"from_formula","paper":"doi:10.1016/j.calphad.2007.02.002","paper_id":"doi:10.1016/j.calphad.2007.02.002","phases":[{"label":"CuPdH B2","label_variants":["B2"]}],"pid":"sha256:d6a5cae2198aa088/p6/tab-2/r04#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"HM_FORM","property_group":"formation","property_printed":"ΔHformation (298 K)","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"CU":{"phase":"printed:fcc-Cu, fcc-Pd, and 1 bar H2 gas at 298 K"},"H":{"phase":"printed:fcc-Cu, fcc-Pd, and 1 bar H2 gas at 298 K"},"PD":{"phase":"printed:fcc-Cu, fcc-Pd, and 1 bar H2 gas at 298 K"}},"source_system":"CU-H-PD","system":"CU-H-PD","temperature_K":298.15,"temperature_K_stored":298.0,"temperature_basis":"printed","temperature_printed":"298","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":0.36},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":9.966,"sigma_method":{"basis":"calibrated","ci95":[6.939,13.23],"class":"dft","entry":"dft/literature/strata/pblock_anion","floor":9.966,"floor_unit":"kJ/mol-atom","n_pairs":123,"stratum":"literature/pblock_anion","value":9.966},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.05},"sigma_scatter":null,"unit":"kJ/mol-atom","value_type":"HM_FORM"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"kJ/mol-atom","unit_basis":"printed_unit","unit_printed":"kJ/mol atom","unit_stored":"J/mol-atom","value":-7.2,"value_printed":-7.2,"value_stored":-7200.0},{"chemical_system":"CU-H-PD","conditions":{"kind":"not_applicable_own_calculation"},"corrections":[{"after":298.15,"before":298.0,"evidence":{"printed":"298"},"field":"temperature_K","gate":"G1","rule":"standard_reference_temperature"}],"evidence_class":"dft","flags":{"calphad_check":"not_available","espei_certified":false,"espei_ready":false,"extraction_accepted":true,"review_state":"extracted","specification_gaps":["reference-dependent quantity without a resolved reference state"],"state_fully_specified":false},"fold_lpo":0,"fold_lso":0,"id":"ORC-WFVCU3GUGW.ff575b","locator":{"ref":"sha256:d6a5cae2198aa088/p6/tab-2","row":5},"merged_ids":["ORC-WFVCU3GUGW.b95ac9"],"method":"first principles","method_basis":"printed in the table row/column","observation_type":"equilibrium_property","origin":{"basis":"this_work+label_first_principles","class":"computed","measured_in":"doi:10.1016/j.calphad.2007.02.002","own_work_of_paper":true},"overall_composition":{"H":0.058824,"PD":0.470588},"overall_composition_basis":"from_formula","paper":"doi:10.1016/j.calphad.2007.02.002","paper_id":"doi:10.1016/j.calphad.2007.02.002","phases":[{"label":"Cu8Pd8H B2","label_variants":["B2"]}],"pid":"sha256:d6a5cae2198aa088/p6/tab-2/r05#equilibrium_property","pressure_Pa":101325,"pressure_basis":"assumed_default_1_atm_not_printed","pressure_basis_stored":"unstated_assumed","property":"HM_FORM","property_group":"formation","property_printed":"ΔHformation (298 K)","reader_agreement":"multi_reader","reader_agreement_label":"confirmed (two or more readers)","reader_tier":"preliminary_flash+claude","readers":["claude-opus-5.5","gemini-3.8-flash","text_layer"],"record_kind":"general_table","reference_state":{"CU":{"phase":"printed:fcc-Cu, fcc-Pd, and 1 bar H2 gas at 298 K"},"H":{"phase":"printed:fcc-Cu, fcc-Pd, and 1 bar H2 gas at 298 K"},"PD":{"phase":"printed:fcc-Cu, fcc-Pd, and 1 bar H2 gas at 298 K"}},"source_system":"CU-H-PD","system":"CU-H-PD","temperature_K":298.15,"temperature_K_stored":298.0,"temperature_basis":"printed","temperature_printed":"298","tool_release":"tools-release-v2.1.18","uncertainty":{"basis":"stated_default","note":"5% default","value":0.626},"uncertainty_budget":{"calibration":"orchid-uncertainty-calibration 2026-10-24 (audit round 2) sha256 6a2b5a92b0ec","quantities":{"value":{"sigma_composition":null,"sigma_conversion":null,"sigma_effective":9.966,"sigma_method":{"basis":"calibrated","ci95":[6.939,13.23],"class":"dft","entry":"dft/literature/strata/pblock_anion","floor":9.966,"floor_unit":"kJ/mol-atom","n_pairs":123,"stratum":"literature/pblock_anion","value":9.966},"sigma_printed":null,"sigma_reading":{"basis":"last_printed_digit","value":0.005},"sigma_scatter":null,"unit":"kJ/mol-atom","value_type":"HM_FORM"}},"sigma_rule":"max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter)"},"unit":"kJ/mol-atom","unit_basis":"printed_unit","unit_printed":"kJ/mol atom","unit_stored":"J/mol-atom","value":-12.52,"value_printed":-12.52,"value_stored":-12520.0}],"release":"orchid-literature 2026-10-23 (record store db-v2.1: invariant/general v2.1.19r, text+context fixup-20261022)","system":"CU-H-PD"}