{"id":"W2024886462","doi":"10.2478/s11532-011-0042-6","title":"Vibrational calculations in formaldehyde: the CH stretch system","year":2011,"lang":"en","type":"article","venue":"Open Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brock University","funders":"University of Cambridge","keywords":"Quartic function; Vibrational partition function; Excited state; Potential energy surface; Ab initio; Molecular vibration; Potential energy; Basis set; Overtone band; Chemistry; Force field (fiction); Hot band; Atomic physics; Computational chemistry; Molecule; Molecular physics; Physics; Density functional theory; Quantum mechanics; 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":[0.00004160928,0.00009373614,0.000107435,0.000003160654,0.0001239187,0.00003148308,0.0003437767,0.00002030579,0.000565515],"category_scores_gemma":[0.000002511193,0.00007169291,0.00003649141,0.00009475296,0.00004655273,0.0001741538,0.0002387593,0.0001289587,0.00002177628],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003964388,"about_ca_system_score_gemma":0.00003448308,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001668836,"about_ca_topic_score_gemma":0.000002932972,"domain_scores_codex":[0.9994613,0.000005780964,0.0001529788,0.0001486988,0.00008163285,0.0001496142],"domain_scores_gemma":[0.9996329,0.00002883877,0.00006279306,0.0002127011,0.00003263693,0.00003015486],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001777162,0.001778612,0.2912732,0.0004333458,0.0008080768,0.00001486653,0.01029626,0.002941354,0.2574664,0.4112544,0.008940738,0.01461501],"study_design_scores_gemma":[0.001107658,0.000007455338,0.005975357,0.0001108849,0.00003581698,0.000002007498,0.007515719,0.001443027,0.9047511,0.07685887,0.001683283,0.0005087943],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"other","genre_gemma":"empirical","genre_scores_codex":[0.3933864,0.000014586,0.001159005,0.00009798563,0.00002791859,0.0001957718,0.00004459342,0.00001599576,0.6050577],"genre_scores_gemma":[0.9984224,2.169625e-7,0.0008116405,0.00001215316,0.0001206639,0.0001074339,0.00004886085,0.000009030459,0.0004675339],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6472847,"threshold_uncertainty_score":0.6191992,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02440488343573002,"score_gpt":0.2616664233087011,"score_spread":0.2372615398729711,"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."}}