{"id":"W2041609938","doi":"10.1063/1.2746027","title":"Real or artifactual symmetry breaking in the BNB radical: A multireference coupled cluster viewpoint","year":2007,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":39,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"Rocky Mountain Research Station; Natural Sciences and Engineering Research Council of Canada","keywords":"Coupled cluster; Antisymmetric relation; Chemistry; Multireference configuration interaction; Computational chemistry; Atomic physics; Cluster (spacecraft); Symmetry (geometry); Electronic correlation; Basis (linear algebra); Physics; Molecular physics; Density functional theory; Molecule; Basis set; Mathematical physics; Mathematics; Geometry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006661966,0.0001403845,0.0002249691,0.00001619309,0.00005834751,0.00001706738,0.0006026628,0.00008849689,0.00004649662],"category_scores_gemma":[0.000108176,0.00006963756,0.0001054606,0.0002210103,0.0001645898,0.00008829888,0.00007090316,0.0008285635,0.000004450909],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009114404,"about_ca_system_score_gemma":0.00003884079,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001712866,"about_ca_topic_score_gemma":0.000002882361,"domain_scores_codex":[0.9987557,0.00002349895,0.0005201742,0.00009842852,0.0003502476,0.0002519666],"domain_scores_gemma":[0.9982407,0.0009471481,0.0003577379,0.0003090972,0.0000766148,0.00006868754],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000567557,0.0003689914,0.00004321225,0.00004421789,0.0000288825,0.00001609203,0.001115812,0.00006730738,0.9540902,0.0022933,0.000633311,0.04073115],"study_design_scores_gemma":[0.001213007,0.00006821546,0.0001116525,0.0002651327,0.0001007639,0.0002931962,0.0007405581,0.003516378,0.9519743,0.03777271,0.003661988,0.0002820722],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9637924,0.00004426196,0.03315215,0.0009400674,0.00001164067,0.00009617465,0.000003337123,0.0000278799,0.00193209],"genre_scores_gemma":[0.9962117,0.0001164109,0.002681923,0.0004994153,0.0004414744,0.000004435589,0.000002566206,0.00001742127,0.00002463282],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04044908,"threshold_uncertainty_score":0.3599742,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02977284290312534,"score_gpt":0.323499967398564,"score_spread":0.2937271244954386,"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."}}