{"id":"W4200392945","doi":"10.1002/qua.26866","title":"The reaction path of cyclooctatetraene dimerization revisited","year":2021,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"Saint Mary's University; Mount Saint Vincent University","funders":"Natural Sciences and Engineering Research Council of Canada; Research Nova Scotia; Compute Canada; Canada Foundation for Innovation; Alzheimer Society; Mount Saint Vincent University","keywords":"Chemistry; Delocalized electron; Dipole; Reaction coordinate; Density matrix; Electron localization function; Photochromism; Transition state; Electron; Physics; Molecular physics; Computational chemistry; Quantum mechanics; Photochemistry; Quantum","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":[0.000130085,0.0001893038,0.0001109437,0.00023278,0.0003786888,0.0003649255,0.0002524485,0.0002234941,0.0033267],"category_scores_gemma":[0.0003263309,0.00011909,0.0001156863,0.0001252375,0.0004684352,0.000755739,0.000360258,0.0004563133,0.0002531414],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005477243,"about_ca_system_score_gemma":0.0002532752,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005954956,"about_ca_topic_score_gemma":0.0004121468,"domain_scores_codex":[0.9999285,0.00001389124,0.000001901294,0.00001621944,0.00002484512,0.00001472443],"domain_scores_gemma":[0.9998984,0.00004290169,0.00002370118,0.000009556235,0.00001249708,0.00001287947],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0002369924,0.0001045141,0.002224138,0.0002510883,0.00001541443,0.001013072,0.0006149766,0.03226831,0.5170241,0.422319,0.000759126,0.02316929],"study_design_scores_gemma":[0.00004685364,0.0003889352,0.004926387,0.00006734812,0.00001977597,0.001165545,0.0008450655,0.2457489,0.5919931,0.1395331,0.01519017,0.00007485034],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9525327,0.0009370761,0.02294604,0.000467561,0.00006238811,0.00002954356,0.00006971317,0.00007506992,0.02287998],"genre_scores_gemma":[0.9977762,0.0001791537,0.0009293353,0.00001311901,0.000002684288,0.000006716838,0.000008126755,0.000005038967,0.001079587],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0033267,"threshold_uncertainty_score":0.01112896,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007577959176313632,"score_gpt":0.2676123055134641,"score_spread":0.2600343463371504,"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."}}