{"id":"W2014062944","doi":"10.1063/1.1381576","title":"The effect of substituents on the vibronic structure of the electronic spectra of α,ω-dithienylpolyenes: A computational study","year":2001,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"","keywords":"Vibronic coupling; Vibronic spectroscopy; Excited state; Chemistry; Spectral line; Ab initio; Electronic structure; Emission spectrum; Molecular physics; Density functional theory; Ab initio quantum chemistry methods; Computational chemistry; Thiophene; Atomic physics; Molecule; Physics; Quantum mechanics; Organic chemistry","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":[0.0003527383,0.00050612,0.0007168401,0.000422779,0.0005842555,0.0005912447,0.0007864591,0.0007600913,0.003792473],"category_scores_gemma":[0.0010354,0.0003583576,0.0004815175,0.000590038,0.000411552,0.0006570838,0.0002992349,0.0005059721,0.0001443669],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007268836,"about_ca_system_score_gemma":0.0007343604,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00781469,"about_ca_topic_score_gemma":0.01041477,"domain_scores_codex":[0.9999281,0.00002017456,0.000003387616,0.00001120739,0.00001721046,0.00001994285],"domain_scores_gemma":[0.9993381,0.0005058661,0.0000368146,0.00004485644,0.00004960503,0.00002479524],"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":[0.000201257,0.0001987597,0.003769054,0.000180663,0.00005322304,0.0002631039,0.00004574765,0.9782582,0.003967019,0.004515524,0.0003389655,0.00820859],"study_design_scores_gemma":[0.00007872321,0.000160053,0.00112284,0.00001055238,0.00003635571,0.00002720633,0.00003796781,0.9952744,0.001955869,0.0009563967,0.0003299061,0.000009709858],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9896964,0.0001859096,0.00382408,0.0001267991,0.000007855658,0.00003151143,0.0003146328,0.00006671205,0.005746156],"genre_scores_gemma":[0.9945663,0.000185689,0.004224035,0.00004051349,0.000005892016,0.00004736529,0.0003117175,0.00002118774,0.0005971538],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00781469,"threshold_uncertainty_score":0.01553845,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005532202834640297,"score_gpt":0.2294517446025836,"score_spread":0.2239195417679433,"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."}}