{"id":"W4400266071","doi":"10.1002/cphc.202400573","title":"Rotational Spectroscopy of the Acetone‐Water Complex: Large Amplitude Motions","year":2024,"lang":"en","type":"article","venue":"ChemPhysChem","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada; University of Alberta","keywords":"Acetone; Chemistry; Spectroscopy; Chemical physics; Molecule; Rotational spectroscopy; Computational chemistry; Molecular dynamics; Covalent bond; Quantum tunnelling; Water dimer; Hydrogen bond; Physics; Organic chemistry; Quantum mechanics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001827151,0.0002717708,0.0001714914,0.0001660066,0.0002588093,0.0001585406,0.0004131107,0.00020906,0.002546651],"category_scores_gemma":[0.0003064487,0.0001521863,0.0001520529,0.0002000705,0.0005024322,0.0003476009,0.0003062244,0.0004025025,0.00009848388],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000185493,"about_ca_system_score_gemma":0.00009244846,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006263175,"about_ca_topic_score_gemma":0.0005381359,"domain_scores_codex":[0.9998994,0.00001411956,0.000002996399,0.00002488035,0.00003382253,0.00002474679],"domain_scores_gemma":[0.9999056,0.00003748505,0.00002495017,0.00001405066,0.00001042069,0.000007539089],"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":[0.0003151986,0.0001030921,0.002463397,0.0001820233,0.00003926425,0.0001678634,0.0002793837,0.006449826,0.981491,0.003117042,0.0002810604,0.005110879],"study_design_scores_gemma":[0.0001582972,0.000956305,0.02106918,0.00001984507,0.0000490106,0.0001586896,0.0004131348,0.1190241,0.8542771,0.00214578,0.001629732,0.00009892562],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9950767,0.0001409183,0.003548063,0.00005552137,0.000009714135,0.000007611779,0.00005161345,0.00003032278,0.001079457],"genre_scores_gemma":[0.9993808,0.0000392095,0.0003998901,0.000008359813,0.000001607198,0.000003193321,0.00002809264,0.000004956641,0.000133894],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002546651,"threshold_uncertainty_score":0.008519351,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01126731222090565,"score_gpt":0.2672140261853267,"score_spread":0.2559467139644211,"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."}}