{"id":"W2001265046","doi":"10.1039/c1cp21554j","title":"Infrared and microwave spectra of the acetylene–ammonia and carbonyl sulfide–ammonia complexes: a comparative study of a weak C–H⋯N hydrogen bond and an S⋯N bond","year":2011,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":19,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Alberta Innovates","keywords":"Chemistry; Hyperfine structure; Ammonia; Carbonyl sulfide; Acetylene; Microwave; Infrared; Bond length; Hydrogen bond; Ab initio; Rotational spectroscopy; Analytical Chemistry (journal); Ab initio quantum chemistry methods; Infrared spectroscopy; Photochemistry; Atomic physics; Molecule; Sulfur; Organic chemistry; Optics","routes":{"ca_aff":true,"ca_fund":true,"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"],"consensus_categories":[],"category_scores_codex":[0.00004636755,0.0004689053,0.0008397233,0.000009835032,0.00009307903,0.00002761543,0.0003810029,0.000168038,0.00001288689],"category_scores_gemma":[0.0000235274,0.0003879913,0.0001302193,0.0001822653,0.0008800717,0.0001097716,0.0003829662,0.0005610234,2.557126e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003477379,"about_ca_system_score_gemma":0.00004594083,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001132307,"about_ca_topic_score_gemma":0.000008973416,"domain_scores_codex":[0.9981629,0.00002680872,0.0004213091,0.000675822,0.0003537255,0.0003594235],"domain_scores_gemma":[0.9985476,0.00008811706,0.0003263101,0.0007082571,0.00008877329,0.0002409996],"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":[0.0002149886,0.001044199,0.001864864,0.0003600392,0.0001979967,0.000003674988,0.00668495,0.000001037895,0.9890221,0.0004814152,0.00002471749,0.00009998294],"study_design_scores_gemma":[0.001568522,0.00009393592,0.0008331972,0.00006237561,0.0002217657,0.00001735292,0.001589168,0.0003331369,0.975961,0.01893529,0.00001190246,0.0003723313],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9924158,0.0001734318,0.00000883644,0.00001040321,0.000007293333,0.0002020793,0.00009758057,0.00002976608,0.007054836],"genre_scores_gemma":[0.9991343,0.000008375594,0.0005686103,0.00001231708,0.0001539643,0.00001784651,0.00002274276,0.00003706021,0.00004476137],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01845388,"threshold_uncertainty_score":0.9998572,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01805759515956857,"score_gpt":0.2554563610553081,"score_spread":0.2373987658957395,"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."}}