{"id":"W2029300374","doi":"10.1021/jp035315q","title":"Density Functional Theory Based Model Calculations for Accurate Bond Dissociation Enthalpies. 3. A Single Approach for X−H, X−X, and X−Y (X, Y = C, N, O, S, Halogen) Bonds","year":2003,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":120,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences; Carleton University; National Institute for Nanotechnology","funders":"","keywords":"Chemistry; Bond-dissociation energy; Density functional theory; Halogen; Dissociation (chemistry); Computational chemistry; Molecule; Basis set; Bond length; Crystallography; Physical chemistry; Alkyl","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":[0.0002119808,0.0001549352,0.000252733,0.00000808711,0.0002484164,0.00001962928,0.00008791037,0.0000301936,0.000003959261],"category_scores_gemma":[0.00009668885,0.0001127991,0.0001899401,0.00006619,0.0001171722,0.0001202385,0.00002170127,0.0001595368,1.316589e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005176282,"about_ca_system_score_gemma":0.00005729003,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":5.5591e-7,"about_ca_topic_score_gemma":7.227398e-8,"domain_scores_codex":[0.9992942,0.00002338337,0.0002160237,0.0001279596,0.0001517034,0.0001867746],"domain_scores_gemma":[0.9986314,0.0006194697,0.0003069169,0.0001145142,0.000259877,0.00006781883],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003564018,0.0009142802,0.00009289864,0.00009141672,0.0003336616,7.87872e-8,0.0004062224,0.2407754,0.7161582,0.03983697,0.0007292607,0.0003052536],"study_design_scores_gemma":[0.001251016,0.00005244605,0.00002887621,0.00001394658,0.0003200015,0.000001475313,0.0002845687,0.1237288,0.3781865,0.4958375,0.0001082786,0.0001866642],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1683945,0.000036526,0.8301172,0.00007538982,0.000008727918,0.000156835,0.00007575034,0.000006030463,0.001128987],"genre_scores_gemma":[0.995688,4.093596e-7,0.003597354,0.00003140573,0.0003860503,0.00003151183,0.00004439485,0.00001713808,0.0002036872],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.8272936,"threshold_uncertainty_score":0.4599814,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02241842571509658,"score_gpt":0.2543054672441781,"score_spread":0.2318870415290815,"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."}}