{"id":"W2060192484","doi":"10.1016/s1386-1425(01)00653-9","title":"Multireference CI calculation of nuclear quadrupole coupling constants of CN+ and CN−: rovibrational dependence","year":2002,"lang":"en","type":"article","venue":"Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Waterloo","funders":"Grantová Agentura České Republiky","keywords":"Rotational–vibrational spectroscopy; Quadrupole; Atomic physics; Multireference configuration interaction; Excited state; Wave function; Coupling constant; Chemistry; Potential energy; Hamiltonian (control theory); Ground state; Physics; Configuration interaction; Quantum mechanics; Mathematics","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00005527293,0.0002863903,0.0004235393,0.00007700733,0.0001282017,0.00003121807,0.0001502946,0.00006097041,0.0001057307],"category_scores_gemma":[0.00001734174,0.0002869004,0.0001144663,0.0002095606,0.0003866924,0.0001270433,0.0001380835,0.0001825121,0.000003507467],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002410828,"about_ca_system_score_gemma":0.00002127065,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003454719,"about_ca_topic_score_gemma":0.000002106684,"domain_scores_codex":[0.9984406,0.00002739298,0.000406069,0.0004672329,0.0003158345,0.0003429221],"domain_scores_gemma":[0.999198,0.00004642587,0.0002713389,0.0002733069,0.00009359846,0.0001173],"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":[0.00003677745,0.0001402396,0.001580767,0.00003226782,0.0001243147,0.000003298893,0.0001580038,0.00003101957,0.9801517,0.01758719,0.0000347618,0.0001196866],"study_design_scores_gemma":[0.0007120406,0.0001380373,0.000349864,0.00006686303,0.00008250244,0.000005349761,0.0001273569,0.004527301,0.9824641,0.01114238,0.00007512045,0.0003091414],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9709876,0.0004550493,0.02591738,0.0001542313,0.0000319046,0.000239438,0.00007218534,0.00002647847,0.002115714],"genre_scores_gemma":[0.9934067,0.00008557365,0.006349407,0.00003411286,0.0000476133,0.000007882564,0.0000287379,0.0000306863,0.000009259245],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0224191,"threshold_uncertainty_score":0.9999583,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01068121809693338,"score_gpt":0.2429713723466314,"score_spread":0.232290154249698,"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."}}