{"id":"W4362661538","doi":"10.1139/cjc-2022-0267","title":"Do we need delocalised wavefunctions for the excited state dynamics of 1,1-difluoroethylene?","year":2023,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Engineering and Physical Sciences Research Council","keywords":"Excited state; Hamiltonian (control theory); Chemistry; Wave function; Maxima and minima; Ground state; Potential energy; Atomic physics; Potential energy surface; Quantum dynamics; Excitation; Rydberg formula; Quantum; Rydberg state; Quantum number; Quantum mechanics; Molecular physics; Physics; Molecule","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005645762,0.0003431604,0.0006681949,0.0002881511,0.0005114207,0.0006014778,0.001275273,0.001273458,0.004322508],"category_scores_gemma":[0.002126719,0.0003006037,0.0005256548,0.0002456284,0.001013948,0.002959864,0.0004790574,0.0008922623,0.0004852754],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000593064,"about_ca_system_score_gemma":0.0005529304,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002277228,"about_ca_topic_score_gemma":0.002549451,"domain_scores_codex":[0.9998449,0.00004369552,0.00000735538,0.00002489356,0.00004296335,0.00003613835],"domain_scores_gemma":[0.9994382,0.0002337887,0.00006890893,0.0001349162,0.00007196733,0.00005224741],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000299415,0.0003151295,0.004123628,0.0005070145,0.00006039155,0.0005930325,0.0006340413,0.303512,0.04078783,0.6169366,0.001647428,0.03058335],"study_design_scores_gemma":[0.00006150131,0.00008545698,0.001056639,0.00003746107,0.00001026785,0.00011492,0.0002263127,0.8670728,0.002877138,0.1269157,0.001494366,0.00004749689],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7044616,0.000948259,0.2735994,0.004665118,0.0002763942,0.0001129163,0.0002580272,0.000319674,0.01535855],"genre_scores_gemma":[0.9642422,0.0005858399,0.0321309,0.0004609761,0.00003916938,0.0001068429,0.0001627882,0.0001913291,0.002079913],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004322508,"threshold_uncertainty_score":0.01446021,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01182233305867197,"score_gpt":0.2328652016539258,"score_spread":0.2210428685952538,"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."}}