{"id":"W2740106060","doi":"10.15278/isms.2017.ti06","title":"QUANTUM CHEMICAL CALCULATIONS OF TORSIONALLY MEDIATED HYPERFINE SPLITTINGS IN STATES OF E SYMMETRY OF ACETALDEHYDE (CH3CHO)","year":2017,"lang":"en","type":"article","venue":"","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of New Brunswick","funders":"","keywords":"Hyperfine structure; Acetaldehyde; Symmetry (geometry); Atomic physics; Physics; Quantum chemical; Quantum; Quantum mechanics; Chemistry; Molecule; Mathematics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008730088,0.0001288147,0.0003617315,0.00004341113,0.00002160921,0.000005761048,0.0003622585,0.0001766577,0.0003766353],"category_scores_gemma":[0.0003352036,0.0001123071,0.0001274156,0.00007277014,0.0001967873,0.00003793604,0.0001745745,0.0001542403,5.862532e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002481969,"about_ca_system_score_gemma":0.00004292823,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003793507,"about_ca_topic_score_gemma":0.00001971667,"domain_scores_codex":[0.9989321,0.000005942934,0.0004798629,0.0001906894,0.000238851,0.0001525533],"domain_scores_gemma":[0.9988429,0.0001101249,0.0003602053,0.0004969839,0.0001282352,0.00006155918],"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":[0.00004285841,0.00009580729,0.006960763,0.0001810234,0.00004225278,0.000001994608,0.00005029306,0.00001535561,0.9881414,0.004191526,0.00001985801,0.0002568504],"study_design_scores_gemma":[0.0007653442,0.000009197284,0.003964177,0.0001125652,0.00002142014,0.000002263619,0.0000498344,0.007893326,0.9840741,0.002908367,0.00008003517,0.0001193431],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9940841,0.00006187356,0.00004052132,0.0001609836,0.00002010489,0.00004095993,0.0001307668,0.00000949395,0.005451198],"genre_scores_gemma":[0.9988363,0.00003105354,0.0008645236,0.00001096465,0.00001525966,0.000002027313,0.0001235268,0.00001619679,0.0001001325],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00787797,"threshold_uncertainty_score":0.4579752,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007431548382051225,"score_gpt":0.2467229335243098,"score_spread":0.2392913851422585,"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."}}