{"id":"W4414460504","doi":"10.1139/cjc-2025-0021","title":"Davidane, a polycyclic alkane of significant chemical and notable iconic interest: a computational study","year":2025,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Various Chemistry Research Topics","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Trent University","funders":"","keywords":"Cyclopropane; Ab initio; Molecule; Cyclohexane; Cycloalkane; Alkane; Ab initio quantum chemistry methods; Potential energy surface; Valence (chemistry)","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002632476,0.0005493066,0.0006774747,0.0005167713,0.0007946195,0.0007960279,0.0007695528,0.0009606809,0.002759158],"category_scores_gemma":[0.0009763276,0.0002435515,0.0003639808,0.0009668078,0.0005409499,0.0005715655,0.0004738401,0.0006649566,0.000211198],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005384797,"about_ca_system_score_gemma":0.001220974,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01385869,"about_ca_topic_score_gemma":0.02076701,"domain_scores_codex":[0.999936,0.00001952526,0.000003030507,0.000008967731,0.00001777423,0.0000147598],"domain_scores_gemma":[0.99935,0.0004953878,0.00002971769,0.00003467396,0.00005505739,0.00003519434],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003120009,0.0002724239,0.009555895,0.0007489314,0.0001428598,0.0004686727,0.0001297835,0.9571885,0.001683682,0.01528,0.00280827,0.01140898],"study_design_scores_gemma":[0.0001263484,0.0002598404,0.002559069,0.00004143435,0.00005923345,0.0000856711,0.0002193075,0.9888493,0.00142736,0.003085341,0.003269803,0.00001722953],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9704314,0.001048911,0.003708234,0.0005151862,0.00004719285,0.00005900845,0.001691217,0.0001294638,0.02236927],"genre_scores_gemma":[0.9862995,0.000875418,0.008532478,0.0001440285,0.00003044953,0.00009245405,0.001451133,0.00005567868,0.002519002],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01385869,"threshold_uncertainty_score":0.02755606,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01707124922375261,"score_gpt":0.2643271382739572,"score_spread":0.2472558890502045,"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."}}