{"id":"W2909437938","doi":"","title":"Theoretical study of diatomic molecules BN, SiN and LaH, electronic structure and spectroscopy","year":2014,"lang":"en","type":"preprint","venue":"theses.fr (ABES)","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Complete active space; Chemistry; Diatomic molecule; Multireference configuration interaction; Electronic structure; Configuration interaction; Atomic physics; Singlet state; Molecule; Potential energy; Computational chemistry; Excited state; Molecular orbital; Physics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":false,"about_ca":true,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00009356246,0.0005049519,0.0008630384,0.00005045578,0.00009182291,0.00004730647,0.000304523,0.000114348,0.00008888655],"category_scores_gemma":[0.00002001603,0.0004269464,0.00009574328,0.00006719727,0.0004403741,0.0000439394,0.001011546,0.0008644895,0.000002788197],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004766323,"about_ca_system_score_gemma":0.00004521221,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002048836,"about_ca_topic_score_gemma":0.00001117018,"domain_scores_codex":[0.9981284,0.000105742,0.0003503671,0.0006831193,0.0002408891,0.0004915213],"domain_scores_gemma":[0.9987384,0.000256176,0.0002577386,0.0005799535,0.00006683647,0.0001009034],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00007106745,0.0004058438,0.01127807,0.0001517533,0.0006968463,0.000001396743,0.002696703,0.0002989582,0.02372811,0.9594191,0.00001816827,0.001233999],"study_design_scores_gemma":[0.0007466516,0.0001802968,0.0009710313,0.00007304169,0.0002490159,7.049487e-7,0.001589967,0.0002667307,0.05321794,0.9422099,0.00005167125,0.0004430149],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9920835,0.0004731657,0.00148427,0.00005058648,0.00005976653,0.0005450505,0.0001168956,0.00003700647,0.005149781],"genre_scores_gemma":[0.9990715,0.00005969537,0.0003762613,0.00002072002,0.0003310555,0.00003964544,0.00003250815,0.00006442267,0.000004236095],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02948983,"threshold_uncertainty_score":0.9998182,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004115460169017992,"score_gpt":0.2478597607755086,"score_spread":0.2437443006064906,"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."}}