{"id":"W1965230522","doi":"10.1021/ct0501654","title":"A QTAIM and Electron Delocalization Computational Study of<i>tert</i>-Butylmethylene, Trimethylsilylmethylene, and Trimethylgermylmethylene. A New Method for Unambiguously Characterizing the Bonding between Pairs of Atoms in Reaction Intermediates","year":2005,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Delocalized electron; Singlet state; Chemistry; Atoms in molecules; Computational chemistry; Molecule; Silylene; Crystallography; Excited state; Silicon; Atomic physics; Physics; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005089483,0.0004982629,0.0007934372,0.0005770884,0.0009051244,0.0005699692,0.00102439,0.001196234,0.004126484],"category_scores_gemma":[0.001003787,0.0003773313,0.000620791,0.0006468845,0.0005916968,0.0006245447,0.0004383016,0.0009679142,0.0002141565],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001506142,"about_ca_system_score_gemma":0.001147672,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01710555,"about_ca_topic_score_gemma":0.02238313,"domain_scores_codex":[0.9998971,0.00002878391,0.000002694564,0.00001472647,0.00002790779,0.00002877068],"domain_scores_gemma":[0.9994135,0.0003947362,0.00004483361,0.00003737399,0.00006626894,0.00004343231],"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":[0.0003406997,0.0001877835,0.002970668,0.0002299918,0.0001126863,0.0003181254,0.00007379836,0.9770247,0.002913713,0.01019919,0.001732802,0.003895861],"study_design_scores_gemma":[0.00007902571,0.00009319748,0.000846,0.000007923592,0.00001957279,0.00001672886,0.00004454592,0.9963176,0.0009381534,0.001102361,0.0005270652,0.0000077856],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.9786032,0.0003823826,0.004038704,0.0005193286,0.00003059564,0.00004936292,0.001573189,0.0001237561,0.01467966],"genre_scores_gemma":[0.9929661,0.0000999695,0.004779835,0.00007605365,0.00000867308,0.00008784263,0.0008832729,0.00003873587,0.001059626],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.01710555,"threshold_uncertainty_score":0.03401196,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01363511829767783,"score_gpt":0.3204462060854886,"score_spread":0.3068110877878107,"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."}}