{"id":"W2004874013","doi":"10.1002/jcc.20795","title":"Bond length and the electron density at the bond critical point: XX, ZZ, and CZ bonds (X = Li‐F, Z = Na‐Cl)","year":2007,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"","keywords":"Homonuclear molecule; Bond length; Chemistry; Heteronuclear molecule; Crystallography; Valence electron; Chemical bond; Electron density; Atom (system on chip); Bond energy; Electron; Molecule; Physics; Crystal structure; Quantum mechanics","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":[0.000208351,0.000133543,0.0001241376,0.0002792338,0.0001210856,0.000180845,0.0002193094,0.0001500473,0.001251149],"category_scores_gemma":[0.0008743694,0.00008503998,0.00007031915,0.000229531,0.0001847037,0.0002017944,0.0001626668,0.0002052581,0.0001352677],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001753582,"about_ca_system_score_gemma":0.0001165991,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007514295,"about_ca_topic_score_gemma":0.001130043,"domain_scores_codex":[0.9999427,0.00001315136,0.000002956426,0.00001494816,0.00001565168,0.00001069351],"domain_scores_gemma":[0.999483,0.0003202667,0.0000771602,0.00003192389,0.00006583887,0.00002172457],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001992007,0.0002784689,0.1403032,0.0009366947,0.0002724868,0.0003437528,0.0003067254,0.1578552,0.6221465,0.01944572,0.001100771,0.05501838],"study_design_scores_gemma":[0.00009330182,0.001258902,0.2060805,0.00006540805,0.0001706298,0.0002896107,0.0003664183,0.3450219,0.4300293,0.01204432,0.004433288,0.0001465084],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9971073,0.0002208566,0.001346047,0.00001608978,0.000002312304,0.000003022205,0.0001101295,0.00001628439,0.001177956],"genre_scores_gemma":[0.9991481,0.0000579556,0.0005440576,0.000003154583,8.353576e-7,0.000006292068,0.0000933129,0.000004457517,0.0001418774],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001251149,"threshold_uncertainty_score":0.004185557,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005010028709229814,"score_gpt":0.255634024331089,"score_spread":0.2506239956218592,"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."}}