{"id":"W2159381921","doi":"10.1002/jcc.20330","title":"Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time‐dependent density functional theory","year":2005,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Basis set; Excited state; Diatomic molecule; Anharmonicity; Density functional theory; Chemistry; Atomic physics; Ground state; Rotational spectroscopy; Physics; Computational chemistry; Molecule; Quantum mechanics","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":[],"consensus_categories":[],"category_scores_codex":[0.0001398834,0.00007466436,0.0001422203,0.00001753454,0.0000497013,0.00001077917,0.00005238219,0.00001574372,0.0000237893],"category_scores_gemma":[0.00001165921,0.00005994846,0.00005035532,0.00004356456,0.00007991928,0.00009258861,0.00001678723,0.0001094153,2.121943e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004950981,"about_ca_system_score_gemma":0.00005364388,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001203252,"about_ca_topic_score_gemma":5.672959e-8,"domain_scores_codex":[0.9993979,0.00001728387,0.0002652901,0.00007159345,0.0001704371,0.00007754104],"domain_scores_gemma":[0.9991652,0.0003742893,0.0002542847,0.00003398113,0.0001516932,0.00002059528],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003522097,0.0003970712,0.01597778,0.00008196635,0.000329947,0.000001627644,0.0005054756,0.7325176,0.2464832,0.001864392,0.0001573095,0.001331436],"study_design_scores_gemma":[0.001686537,0.000032754,0.01252155,0.00005530784,0.00007325923,0.00001968545,0.0006716504,0.01810724,0.08792502,0.8787827,0.00002063594,0.0001036042],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.904754,0.00009679073,0.09485987,0.00004860002,0.00001549118,0.00004880963,0.00004739743,0.000001622085,0.0001273645],"genre_scores_gemma":[0.9976107,0.000002189114,0.002058746,0.00001823062,0.0002664495,0.000001575528,0.00002599575,0.00000491591,0.00001123551],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.8769184,"threshold_uncertainty_score":0.2444627,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01225800532850339,"score_gpt":0.2454451427253721,"score_spread":0.2331871373968687,"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."}}