{"id":"W2332536835","doi":"10.1139/cjc-2012-0482","title":"The spectroscopic NMR analysis of 2-dicyanovinyl-5-phenylthiophene by the density functional method","year":2013,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Density functional theory; Infrared spectroscopy; Spectral line; Computational chemistry; NMR spectra database; Infrared; Crystallography; Lattice energy; Crystal structure; Physical chemistry; Quantum mechanics; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.001290745,0.000112082,0.0003011275,0.00005721117,0.0002691519,0.0002269093,0.0006610006,0.00007874867,0.0085343],"category_scores_gemma":[0.0005686354,0.00006412735,0.0001565217,0.0003906132,0.000400305,0.0001002571,0.00003963234,0.0002546486,0.00004771288],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00015576,"about_ca_system_score_gemma":0.001033136,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003804805,"about_ca_topic_score_gemma":0.001254606,"domain_scores_codex":[0.9984108,0.000140435,0.0004823717,0.0001374912,0.0004441255,0.0003847875],"domain_scores_gemma":[0.9979352,0.0004428642,0.0002860697,0.0003518375,0.000535718,0.0004483344],"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":[0.00001442238,0.000008853968,0.000939479,0.0000133503,0.0001337988,0.00000566745,0.00003326815,0.00005359031,0.9936292,0.000055201,0.004928664,0.0001844904],"study_design_scores_gemma":[0.0001452191,0.00002233575,0.008222165,0.00001152945,0.0001312686,0.00003614941,0.0001450755,0.0001678419,0.9886973,0.0005500487,0.001794972,0.00007608569],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9948303,0.0003136546,0.0008521251,0.002738494,0.0001803454,0.00006789139,0.00004276508,0.000003076713,0.0009713552],"genre_scores_gemma":[0.9973528,0.00001251778,0.001311049,0.0001196805,0.000247509,0.000003912165,0.00000494468,0.00001025877,0.0009372742],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008486588,"threshold_uncertainty_score":0.992372,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01317608192317808,"score_gpt":0.2660050224804756,"score_spread":0.2528289405572975,"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."}}