{"id":"W2785659732","doi":"10.1021/acs.jpca.7b11673","title":"Fourier Transform Microwave Spectroscopic and <i>ab Initio</i> Study of the Rotamers of 2-Fluorobenzaldehyde and 3-Fluorobenzaldehyde","year":2018,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"Natural Sciences and Engineering Research Council of Canada; University of Manitoba","keywords":"Conformational isomerism; Natural bond orbital; Chemistry; Ab initio; Intramolecular force; Computational chemistry; Rotational spectroscopy; Ab initio quantum chemistry methods; Bond length; Crystallography; Molecule; Stereochemistry; Crystal structure; Organic chemistry; Density functional theory","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":[],"consensus_categories":[],"category_scores_codex":[0.0001830989,0.0002310743,0.0004558176,0.00001384867,0.0001280956,0.00001806783,0.0004383381,0.00008981778,0.0001008521],"category_scores_gemma":[0.00004646808,0.0001352518,0.0001559619,0.0001381423,0.0006022545,0.0000750938,0.00009993782,0.0005684633,2.655675e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002755434,"about_ca_system_score_gemma":0.00006757981,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001777524,"about_ca_topic_score_gemma":0.000007574895,"domain_scores_codex":[0.9986961,0.00004975589,0.0004591786,0.0001594805,0.0004122955,0.0002232285],"domain_scores_gemma":[0.9987382,0.0001158679,0.0005063275,0.000398735,0.0001409871,0.00009984257],"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":[0.0002647638,0.0002770351,0.0002029913,0.0001962887,0.0001827089,0.00000433152,0.002939986,0.000006802267,0.9952485,0.00006151857,0.00005866324,0.0005564062],"study_design_scores_gemma":[0.001319226,0.0003695526,0.000325405,0.0001389647,0.0003286938,0.00007489692,0.001323132,0.0001183538,0.9932767,0.002473649,0.0001248737,0.0001265482],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9948742,0.0002619568,0.0000946142,0.000168931,0.00002661215,0.0001023076,0.00001341415,0.000005262688,0.004452642],"genre_scores_gemma":[0.999268,0.00004653743,0.0001051042,0.00004812661,0.0004283955,0.000001640005,5.742461e-7,0.00002044368,0.00008121237],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004393706,"threshold_uncertainty_score":0.551541,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004965399099738989,"score_gpt":0.2317408452920175,"score_spread":0.2267754461922786,"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."}}