{"id":"W2049976780","doi":"10.1021/jo061658j","title":"1,3 Geminal Interactions as the Possible Trend Setting Factors for C−H and C−C Bond Energies in Alkanes. Support from a Density Functional Theory Based Bond Energy Decomposition Study","year":2006,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":43,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Canada Research Chairs","keywords":"Geminal; Density functional theory; Computational chemistry; Chemistry; Decomposition; Bond; Stereochemistry; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001761601,0.0001578256,0.0002014541,0.00001792306,0.0002352805,0.00003338822,0.0001349416,0.00002242549,0.0001459561],"category_scores_gemma":[0.00001745526,0.0001005238,0.00008694031,0.00008719241,0.00008454891,0.0001159982,0.00006372389,0.0002380782,3.097141e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000681176,"about_ca_system_score_gemma":0.00006446326,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001059548,"about_ca_topic_score_gemma":0.00004253853,"domain_scores_codex":[0.9992201,0.00002923412,0.0003195092,0.0001230545,0.0001560818,0.0001520507],"domain_scores_gemma":[0.9984898,0.0009516788,0.0003189262,0.0001318337,0.00007435563,0.00003340225],"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":[0.0004533525,0.0006211425,0.0483475,0.0000110626,0.0002960488,0.000004289283,0.001222088,0.0007787281,0.9461561,0.0002471111,0.001241241,0.0006213238],"study_design_scores_gemma":[0.001373344,0.00006127777,0.01572283,0.00003626166,0.0002850675,0.00001962576,0.009971255,0.0000535615,0.9020234,0.07012603,0.0001425645,0.0001847893],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9954599,0.00007099594,0.003660615,0.0001738679,0.00005271622,0.00005368461,0.00002707015,0.000005771385,0.0004954248],"genre_scores_gemma":[0.9991341,0.000001581807,0.000138129,0.00003013444,0.0004562719,0.000005205181,0.00004931711,0.00001532273,0.0001698881],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06987891,"threshold_uncertainty_score":0.4099243,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006202050043544791,"score_gpt":0.240935126214372,"score_spread":0.2347330761708272,"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."}}