{"id":"W2081980369","doi":"10.1063/1.1288372","title":"Can a local mode picture account for vibration–torsion coupling? <i>Ab initio</i> test based on torsional variation of methyl stretching and bending frequencies in methanol","year":2000,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":30,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of New Brunswick","funders":"","keywords":"Ab initio; Torsion (gastropod); Normal mode; Molecular physics; Amplitude; Torsional vibration; Ab initio quantum chemistry methods; Chemistry; Physics; Molecular vibration; Quantum tunnelling; Atomic physics; Vibration; Condensed matter physics; Quantum mechanics; Molecule","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":[0.0009982008,0.000945111,0.0008138441,0.0005863184,0.0004905288,0.000478637,0.002644209,0.001143984,0.005756698],"category_scores_gemma":[0.001618924,0.0004333317,0.001015402,0.0004177174,0.0009356447,0.002283067,0.0007153326,0.0008700279,0.0008098878],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003919775,"about_ca_system_score_gemma":0.0004504798,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00241284,"about_ca_topic_score_gemma":0.002695912,"domain_scores_codex":[0.9998065,0.00004022679,0.00001010222,0.00003921179,0.00006040674,0.00004354052],"domain_scores_gemma":[0.9995161,0.0001664051,0.00005608306,0.0001729306,0.00004388203,0.00004455211],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0005003593,0.0006002969,0.01681152,0.001165461,0.0002314483,0.00115717,0.000702784,0.4881139,0.3055295,0.1206279,0.002564562,0.06199495],"study_design_scores_gemma":[0.00002213587,0.0001856874,0.002431551,0.00001900054,0.00002681004,0.0001152,0.00008379883,0.9717334,0.009774726,0.01502722,0.0005386845,0.00004175914],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6763861,0.0009399591,0.3089528,0.001521989,0.0002975732,0.0001096585,0.0003852309,0.001469546,0.009936999],"genre_scores_gemma":[0.978127,0.0005069862,0.01961455,0.0001940352,0.00004560953,0.00007140762,0.0001435538,0.0002658528,0.001030976],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005756698,"threshold_uncertainty_score":0.01925808,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01005907146952418,"score_gpt":0.2539389133186362,"score_spread":0.243879841849112,"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."}}