{"id":"W2069394865","doi":"10.1021/jp2001157","title":"DFT-B3LYP, NPA-, and QTAIM-Based Study of the Physical Properties of [M(II)(H<sub>2</sub>O)<sub>2</sub>(15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) Complexes","year":2011,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":48,"is_retracted":false,"has_abstract":true,"ca_institutions":"Concordia University","funders":"","keywords":"Chemistry; Crystallography; Density functional theory; Homoleptic; Bipyramid; Ionic bonding; Ligand (biochemistry); Ionic radius; Atoms in molecules; Metal; Charge density; Molecule; Ion; Computational chemistry; Crystal structure; Physics","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":[0.000238229,0.000773738,0.001249722,0.0004866952,0.0009301397,0.0005145386,0.001810379,0.001292748,0.005881997],"category_scores_gemma":[0.0004020757,0.0002392508,0.0005595536,0.0007114022,0.0004939669,0.0003206023,0.00039215,0.0009294571,0.0007202221],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001240676,"about_ca_system_score_gemma":0.0007766189,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008012555,"about_ca_topic_score_gemma":0.01209458,"domain_scores_codex":[0.9998635,0.0000379519,0.000005102029,0.00001263533,0.00004958333,0.00003119844],"domain_scores_gemma":[0.9997481,0.0001094103,0.00001776866,0.00002877594,0.00006709045,0.0000289062],"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":[0.001439384,0.0008405633,0.005591656,0.002970641,0.0004874873,0.001700463,0.0003751294,0.8362629,0.04793508,0.05696107,0.01597828,0.02945733],"study_design_scores_gemma":[0.00009025116,0.0002043109,0.003421627,0.00003880322,0.00004337196,0.0001140813,0.0001526432,0.9850373,0.005707951,0.003413929,0.001748755,0.00002693792],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9673359,0.001204043,0.007896414,0.0004917284,0.00007484834,0.00005715516,0.002216407,0.0004053722,0.02031826],"genre_scores_gemma":[0.9914194,0.0002858662,0.005252118,0.0001087059,0.00002204996,0.0001215935,0.001149598,0.00005871803,0.001581878],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008012555,"threshold_uncertainty_score":0.01967722,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04864409948601115,"score_gpt":0.2507031960581276,"score_spread":0.2020590965721165,"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."}}