{"id":"W2013326577","doi":"10.1021/jp035205j","title":"An Assessment of Theoretical Methods for the Calculation of Accurate Structures and SN Bond Dissociation Energies of <i>S</i>-Nitrosothiols (RSNOs)","year":2003,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":56,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"","keywords":"Homolysis; Chemistry; Bond-dissociation energy; Computational chemistry; Bond length; Dissociation (chemistry); Basis set; Density functional theory; Moiety; Molecule; Character (mathematics); Stereochemistry; Physical chemistry; Radical; Organic chemistry; 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":[],"consensus_categories":[],"category_scores_codex":[0.0007292024,0.0001154072,0.0003484553,0.000008133537,0.00005864914,0.00001169275,0.000223012,0.00007268316,0.00003581098],"category_scores_gemma":[0.0004337876,0.000061798,0.0001649823,0.00006850249,0.0004172412,0.00007422683,0.00002045561,0.0001952189,8.820592e-9],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001735033,"about_ca_system_score_gemma":0.00006575086,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002848373,"about_ca_topic_score_gemma":1.288485e-7,"domain_scores_codex":[0.9990047,0.00009893315,0.0004433264,0.000079486,0.0002585736,0.0001150355],"domain_scores_gemma":[0.9973397,0.001439083,0.0007757185,0.00019602,0.0002049534,0.00004450302],"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":[0.00008064278,0.0001335097,0.0001253982,0.0002163093,0.0001107311,1.458946e-7,0.0002343308,0.001530404,0.9781145,0.01854357,0.00001841848,0.0008920712],"study_design_scores_gemma":[0.0004551505,0.000065969,0.001216603,0.00006301721,0.0002155456,0.000008503129,0.0002843435,0.01110606,0.9627764,0.02371477,0.00003120617,0.00006241273],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9867561,0.0002317868,0.0123061,0.00009348056,0.00001177301,0.00004696252,0.00003044271,0.000002622395,0.0005207133],"genre_scores_gemma":[0.9972148,0.00005444648,0.002561059,0.000009240445,0.0001359001,0.000001861121,0.000002852656,0.00001006073,0.000009787004],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01533805,"threshold_uncertainty_score":0.2520049,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01272582903245086,"score_gpt":0.3678359702386197,"score_spread":0.3551101412061689,"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."}}