{"id":"W2077547208","doi":"10.1016/j.theochem.2010.02.030","title":"Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree–Fock theoretical study","year":2010,"lang":"en","type":"article","venue":"Journal of Molecular Structure THEOCHEM","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":58,"is_retracted":false,"has_abstract":false,"ca_institutions":"Okanagan College; Penticton Regional Hospital","funders":"","keywords":"Isomerization; Chemistry; Basis set; Ab initio; Density functional theory; Enthalpy; Hybrid functional; Computational chemistry; Thermodynamics; Hydrocarbon; Physical chemistry; Catalysis; Organic chemistry; Physics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0003445735,0.0003481299,0.0005677721,0.0001144346,0.00009837277,0.00006561109,0.0003310738,0.0002912274,0.001340732],"category_scores_gemma":[0.0006315697,0.0002752982,0.0002326989,0.0001804416,0.0004971758,0.00008410036,0.0001623628,0.0009905571,6.475622e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003585483,"about_ca_system_score_gemma":0.000116277,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001358424,"about_ca_topic_score_gemma":0.000004551247,"domain_scores_codex":[0.9980437,0.0001317909,0.0006440121,0.0003113731,0.0006180567,0.0002510269],"domain_scores_gemma":[0.9979881,0.000218891,0.0005744842,0.0004312051,0.0005709397,0.0002163962],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000936352,0.0004195996,0.0007260725,0.0000567066,0.0003886906,0.0001161427,0.0004513525,0.000005389375,0.9762579,0.0196584,0.00001931154,0.0009640831],"study_design_scores_gemma":[0.002817722,0.000356226,0.000481818,0.00003975477,0.0003469652,0.001234889,0.0005878335,0.00007172148,0.9019246,0.09180723,0.00005274169,0.0002784551],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9969925,0.0001624565,0.001948474,0.0001236515,0.0001644188,0.0001435167,0.00007125779,0.00001928269,0.0003744017],"genre_scores_gemma":[0.9989771,0.00001646567,0.0005503926,0.0001517596,0.0001899639,0.000002183489,0.00005474148,0.00005066962,0.000006730726],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.07433327,"threshold_uncertainty_score":0.9999699,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003754282043313545,"score_gpt":0.2347686225912286,"score_spread":0.2310143405479151,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}