{"id":"W2572300995","doi":"10.1139/cjc-2016-0640","title":"Cooperativity between the hydrogen bonding and <i>σ</i>-hole interaction in linear NCX<b>···</b>(NCH)<sub><i>n</i></sub><sub>=2–5</sub> and O<sub>3</sub>Z<b>···</b>(NCH)<sub><i>n</i></sub><sub>=2–5</sub> complexes (X = Cl, Br; Z = Ar, Kr): a comparative study","year":2017,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Cooperativity; Chemistry; Hydrogen bond; Crystallography; Atom (system on chip); Binding energy; Halogen bond; Cooperative binding; Molecule; Coupling constant; Computational chemistry; Atomic physics; Chemical physics; Binding site; Quantum mechanics; Organic chemistry; Physics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001281166,0.0001724783,0.0002527425,0.0001483635,0.0005519541,0.0003087799,0.0006475084,0.0002398823,0.002283944],"category_scores_gemma":[0.000194815,0.0001824687,0.0001536928,0.0001542277,0.0004966214,0.0003059195,0.0004669765,0.0001727349,0.00009617447],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000588401,"about_ca_system_score_gemma":0.0004386498,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005920895,"about_ca_topic_score_gemma":0.008954438,"domain_scores_codex":[0.9999322,0.000006908287,0.000003081732,0.00001051808,0.0000244279,0.00002280819],"domain_scores_gemma":[0.9999151,0.00002976642,0.00001946788,0.000009112993,0.000012081,0.00001450459],"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":[0.001396887,0.0003998249,0.03370614,0.001652495,0.000331978,0.001803009,0.002197519,0.3698283,0.4542077,0.09829348,0.004921954,0.03126061],"study_design_scores_gemma":[0.0001579142,0.0006630866,0.03208441,0.00005283958,0.000150977,0.0003368034,0.001443855,0.8522711,0.09776644,0.01051308,0.004477732,0.0000817822],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9949257,0.0001328344,0.001433276,0.00004918447,0.000009251742,0.00001020082,0.0000218091,0.00001967657,0.003398052],"genre_scores_gemma":[0.9990095,0.00005777314,0.0003631039,0.00001455255,0.000001609751,0.0000119721,0.00003993224,0.000005622399,0.0004958978],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005920895,"threshold_uncertainty_score":0.01177287,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02330047378686363,"score_gpt":0.2674112196631356,"score_spread":0.244110745876272,"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."}}