{"id":"W4307256765","doi":"10.26434/chemrxiv-2022-z1trp","title":"Accurate Spin-Orbit Coupling and Intersystem Crossing by Relativistic Mixed-Reference Spin-Flip (MRSF)-TDDFT","year":2022,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Electron Spin Resonance Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"York University","funders":"Office of Science; Samsung; Alliance de recherche numérique du Canada; Natural Sciences and Engineering Research Council of Canada; Ministry of Science and ICT, South Korea; York University; Samsung Advanced Institute of Technology; U.S. Department of Energy; Ministry of Oceans and Fisheries; Korea Polar Research Institute; Compute Canada","keywords":"Intersystem crossing; Time-dependent density functional theory; Physics; Coupling (piping); Spin (aerodynamics); Relativistic quantum chemistry; Spin–orbit interaction; Atomic physics; Chemistry; Quantum mechanics; Materials science; Excited state; Singlet state; Thermodynamics","routes":{"ca_aff":true,"ca_fund":true,"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":[0.002057558,0.001290775,0.002104835,0.000892275,0.001410543,0.0009397818,0.002761333,0.001663813,0.004583423],"category_scores_gemma":[0.002205809,0.0004978518,0.001237206,0.00121849,0.0007620622,0.001578852,0.001028722,0.0017843,0.001098878],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001579927,"about_ca_system_score_gemma":0.002499145,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006472406,"about_ca_topic_score_gemma":0.008363815,"domain_scores_codex":[0.9993275,0.0001968974,0.00003175927,0.00005889698,0.0002765636,0.0001082796],"domain_scores_gemma":[0.9991618,0.0002152541,0.00005588782,0.0002691933,0.0002500072,0.00004781227],"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":[0.0002747962,0.000189172,0.001833976,0.0009217171,0.0002528861,0.0008859052,0.0004930132,0.5654833,0.03228711,0.3021571,0.01210738,0.0831136],"study_design_scores_gemma":[0.00002906926,0.00004293767,0.0001855529,0.00001907134,0.00002027543,0.00008487295,0.0000299093,0.9822122,0.003753038,0.01084229,0.002744412,0.00003638967],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.0531219,0.0007894714,0.9261851,0.0002787777,0.00025173,0.000180193,0.0006461982,0.001873713,0.01667281],"genre_scores_gemma":[0.5875198,0.001111916,0.4034499,0.000245912,0.0001189747,0.000580141,0.001328745,0.001121834,0.004522706],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.006472406,"threshold_uncertainty_score":0.01533306,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02249238114694407,"score_gpt":0.3048570348144586,"score_spread":0.2823646536675146,"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."}}