{"id":"W2939416118","doi":"10.1080/00268976.2019.1606463","title":"<i>Ab initio</i>studies on the NO(X<sup>2</sup>II) − O<sub>2</sub>(X<sup>3</sup>Σ<sub><i>g</i></sub><sup>−</sup>) van der Waals complexes in the doublet state","year":2019,"lang":"en","type":"article","venue":"Molecular Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of New Brunswick","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"van der Waals force; Ab initio; Van der Waals strain; Chemistry; Ab initio quantum chemistry methods; State (computer science); Computational chemistry; Van der Waals radius; Physics; Atomic physics; Quantum mechanics; Molecule; Mathematics","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":true,"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":["metaepi_narrow"],"category_scores_codex":[0.0006043054,0.001633601,0.001672875,0.0001372234,0.001030888,0.0002878649,0.001595431,0.0001797836,0.00003865546],"category_scores_gemma":[0.00009267174,0.001230824,0.0009143087,0.001239949,0.0008870961,0.000635121,0.001239886,0.001797605,0.001173612],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002316546,"about_ca_system_score_gemma":0.0001582088,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004444347,"about_ca_topic_score_gemma":0.000003473187,"domain_scores_codex":[0.9929832,0.0006140542,0.001299142,0.001684305,0.001487439,0.001931845],"domain_scores_gemma":[0.9949301,0.001271788,0.0006482212,0.00228228,0.0006178907,0.0002496642],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003624183,0.00255727,0.001041138,0.0004055591,0.003292866,0.00008953378,0.02320844,0.4852937,0.3933936,0.06555168,0.01681374,0.007990066],"study_design_scores_gemma":[0.002925503,0.0003781532,0.00004521113,0.0004306251,0.0003672407,0.000004715478,0.005993937,0.006145892,0.7427235,0.2337794,0.005188301,0.002017505],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9842209,0.0005877141,0.001807333,0.001269792,0.000161037,0.002003486,0.0004565944,0.0001915168,0.009301687],"genre_scores_gemma":[0.9932469,0.00017983,0.0002012548,0.003862699,0.001015657,0.0006886447,0.0004145787,0.0003095402,0.00008095843],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4791478,"threshold_uncertainty_score":0.9996411,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01629150283051822,"score_gpt":0.2469364355947731,"score_spread":0.2306449327642549,"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."}}