{"id":"W1974221294","doi":"10.1007/s002140000232","title":"Recognizing a triple bond between main group atoms","year":2001,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Inorganic Fluorides and Related Compounds","field":"Chemistry","cited_by":46,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"","keywords":"Bent molecular geometry; Electron pair; Triple bond; Chemistry; Atom (system on chip); Molecule; Atoms in molecules; Group (periodic table); Gallium; Crystallography; Electron density; Density functional theory; Quadruple bond; Atomic physics; Electron; Bond length; Computational chemistry; Bond order; Double bond; Physics; Crystal structure; Quantum mechanics; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001497117,0.0003706096,0.0003230168,0.0002885033,0.0007408346,0.0007892261,0.0006898402,0.001095819,0.009895947],"category_scores_gemma":[0.0005159859,0.0001926429,0.0003240458,0.0002217764,0.0005120285,0.001730791,0.0007507885,0.0007920642,0.001900235],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000236314,"about_ca_system_score_gemma":0.0002985519,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003866444,"about_ca_topic_score_gemma":0.0008124595,"domain_scores_codex":[0.9999101,0.000007284291,0.00000303374,0.00003070356,0.00002464643,0.00002417688],"domain_scores_gemma":[0.9998536,0.00003224494,0.00001877225,0.00004568992,0.00002434324,0.00002544497],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0005927958,0.00009751444,0.00233864,0.0003026083,0.00003991777,0.0009321297,0.0004867095,0.005295351,0.5817892,0.2010483,0.009394415,0.1976825],"study_design_scores_gemma":[0.00006864955,0.0005183816,0.001540569,0.00007272112,0.00008065932,0.001601234,0.00114589,0.06405278,0.5598512,0.3079459,0.06304306,0.00007899179],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6158614,0.0008039652,0.2957643,0.001510641,0.001042972,0.00009662014,0.0003583673,0.00125932,0.08330254],"genre_scores_gemma":[0.9015778,0.0004018923,0.08411289,0.0002668147,0.00006785388,0.0000411604,0.0002444845,0.000114667,0.01317242],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009895947,"threshold_uncertainty_score":0.03310525,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008799017791851872,"score_gpt":0.2235604221612275,"score_spread":0.2147614043693757,"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."}}