{"id":"W2009719866","doi":"10.1016/s0009-2614(01)01290-8","title":"Stability of XSO2 (X=F, Cl, and Br) radical: impact of the basis set on X–S bonding energy in ab initio and DFT calculations","year":2001,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Atmospheric chemistry and aerosols","field":"Earth and Planetary Sciences","cited_by":6,"is_retracted":false,"has_abstract":false,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Basis set; Ab initio; Chemistry; Basis (linear algebra); Computational chemistry; Ab initio quantum chemistry methods; Bond energy; Bond length; Atom (system on chip); Gaussian; Halogen; Physical chemistry; Atomic physics; Molecule; Density functional theory; Physics; Organic chemistry; Geometry; Mathematics","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":[0.0006471306,0.0003721123,0.000515139,0.0005041127,0.0007102825,0.0004680666,0.000720241,0.0005437075,0.004498124],"category_scores_gemma":[0.0006052529,0.0001665706,0.0003181921,0.000366749,0.0003995422,0.0004938464,0.0005468326,0.0003749207,0.0002603666],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003479369,"about_ca_system_score_gemma":0.0003565166,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002271616,"about_ca_topic_score_gemma":0.002422695,"domain_scores_codex":[0.9998888,0.00002571872,0.000005365906,0.00001111135,0.00003393291,0.00003502987],"domain_scores_gemma":[0.9997274,0.0001094003,0.00002760529,0.00004697914,0.00006008483,0.000028523],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.004351744,0.0005170811,0.02099424,0.001879689,0.000382564,0.001364617,0.001116402,0.5722631,0.1930066,0.1261009,0.008732929,0.06929019],"study_design_scores_gemma":[0.0004058305,0.0008680741,0.01007981,0.0001030986,0.00009660071,0.0001326317,0.0003962179,0.9159136,0.05661327,0.01271703,0.002593162,0.00008067628],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9933114,0.0004249545,0.001964491,0.0001512906,0.00004203811,0.00001410522,0.0002118421,0.00007796752,0.003801936],"genre_scores_gemma":[0.9982754,0.0001517486,0.0007331742,0.00003495564,0.00001388661,0.00001616685,0.0001822345,0.00002063268,0.0005718173],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004498124,"threshold_uncertainty_score":0.01504773,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01973515310400108,"score_gpt":0.2297620534913469,"score_spread":0.2100269003873458,"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."}}