{"id":"W2094267599","doi":"10.1021/ja993226e","title":"Electric Field Simulation of Substituents in Donor−Acceptor Polyenes:  A Comparison with Ab Initio Predictions for Dipole Moments, Polarizabilities, and Hyperpolarizabilities","year":2000,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":135,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"","keywords":"Chemistry; Dipole; Delocalized electron; Ab initio; Polarizability; Computational chemistry; Acceptor; Electric field; Molecular physics; Field (mathematics); Ab initio quantum chemistry methods; Atomic physics; Molecule; Organic chemistry; Condensed matter physics; Quantum mechanics; Physics","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":[0.0002319585,0.0003056833,0.0003306949,0.0002374656,0.0004052465,0.0004655724,0.0004496396,0.0004353435,0.001689207],"category_scores_gemma":[0.0006155622,0.0001845122,0.0001794359,0.0003275593,0.0003750935,0.0004938177,0.0001999599,0.0004363606,0.0001295101],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004731004,"about_ca_system_score_gemma":0.0006598714,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003529466,"about_ca_topic_score_gemma":0.002123737,"domain_scores_codex":[0.9999465,0.00001458509,0.00000181928,0.000005894152,0.00001702314,0.00001418489],"domain_scores_gemma":[0.9996629,0.0002070299,0.00002641386,0.00003346481,0.00004422721,0.00002596837],"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":[0.0002747353,0.000193938,0.002136158,0.0001281363,0.00002343075,0.0002326608,0.0002004493,0.9504302,0.026744,0.009505455,0.0003569906,0.009773946],"study_design_scores_gemma":[0.00004678021,0.00006540288,0.000374858,0.000005359408,0.000004574842,0.000013702,0.00002615438,0.9911631,0.007056744,0.0009713559,0.0002646897,0.00000731421],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.985788,0.00008870944,0.008858182,0.0001076917,0.00001337704,0.00002915148,0.0001161015,0.0001265661,0.004872316],"genre_scores_gemma":[0.9955837,0.0001195623,0.003183138,0.00002727938,0.000006407696,0.00004750295,0.0001230624,0.00004119138,0.000868211],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003529466,"threshold_uncertainty_score":0.007017851,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0154209488480106,"score_gpt":0.2945068283800703,"score_spread":0.2790858795320597,"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."}}