{"id":"W2063989709","doi":"10.1021/jp040710h","title":"CH Stretching Vibrational Overtone Spectra of <i>tert</i>-Butylbenzene, <i>tert</i>-Butyl Chloride, and <i>tert</i>-Butyl Iodide","year":2005,"lang":"he","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph","funders":"","keywords":"Overtone; Chemistry; Anharmonicity; Iodide; Halide; Chloride; Intramolecular force; Methyl iodide; Molecular vibration; Ab initio quantum chemistry methods; Spectral line; Computational chemistry; Medicinal chemistry; Stereochemistry; Molecule; Inorganic chemistry; Physics; Organic chemistry; Condensed matter physics","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":[0.00007392917,0.0002086249,0.0001189844,0.0002115049,0.0001533119,0.00008280628,0.0001896962,0.0001348717,0.003122998],"category_scores_gemma":[0.0001278535,0.00008650014,0.00008596613,0.0002803029,0.0001694261,0.0001264116,0.00009567002,0.000264089,0.0002567642],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001691952,"about_ca_system_score_gemma":0.0001501551,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002578833,"about_ca_topic_score_gemma":0.003013889,"domain_scores_codex":[0.9999223,0.000005713552,0.000002187693,0.00001400282,0.00003586352,0.00001998245],"domain_scores_gemma":[0.9998809,0.00004196873,0.00002252973,0.000006614076,0.00002951161,0.00001843166],"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":[0.00008376364,0.000006494496,0.0006449664,0.0000244092,0.000003241414,0.00003090271,0.00005040081,0.0002038338,0.9975414,0.00003703374,0.0000673488,0.001306313],"study_design_scores_gemma":[0.000007657794,0.0002711308,0.0152722,0.000006645642,0.000007891685,0.00006836255,0.0001556277,0.002492755,0.980845,0.00004116356,0.0008204457,0.00001128862],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9969596,0.0001393274,0.0009230595,0.0000264421,0.000006760818,0.000004348912,0.0003495805,0.00003636569,0.001554627],"genre_scores_gemma":[0.9949169,0.0002633861,0.0009038942,0.00002520139,0.00000329999,0.00001578607,0.0009974125,0.00002770182,0.002846405],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003122998,"threshold_uncertainty_score":0.01044744,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00665623438377611,"score_gpt":0.2419278293143435,"score_spread":0.2352715949305674,"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."}}