{"id":"W2322978181","doi":"10.1021/jp206484m","title":"Conformational Analysis of 18-Azacrown-6 and Its Bonding with Late First Transition Series Divalent Metals: Insight from DFT Combined with NPA and QTAIM Analyses","year":2011,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":35,"is_retracted":false,"has_abstract":true,"ca_institutions":"Concordia University","funders":"","keywords":"Intramolecular force; Chemistry; Atoms in molecules; Steric effects; Ligand (biochemistry); Crystallography; Density functional theory; Interaction energy; Molecule; Computational chemistry; Chemical physics; Stereochemistry","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":[0.00007076926,0.0001965515,0.0002271408,0.0001405263,0.0002193864,0.0001657583,0.0003617642,0.0001920712,0.002106404],"category_scores_gemma":[0.0001158105,0.00008985619,0.0001529661,0.0001181565,0.0001968508,0.0001797147,0.0001544053,0.0002532105,0.0001197145],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002696264,"about_ca_system_score_gemma":0.0001273187,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001370971,"about_ca_topic_score_gemma":0.001856121,"domain_scores_codex":[0.9999756,0.000003800199,8.698224e-7,0.00000385127,0.000009200549,0.000006748272],"domain_scores_gemma":[0.9999685,0.00001248119,0.000005270334,0.000004025777,0.00000496929,0.000004713542],"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":[0.0007171999,0.0002876333,0.01398697,0.0005069859,0.0001339344,0.0009115191,0.0004544185,0.2567424,0.6753978,0.02648076,0.001052853,0.02332758],"study_design_scores_gemma":[0.00006951388,0.0005599393,0.01080339,0.00001408964,0.00004894617,0.0002062091,0.000240208,0.8679804,0.113477,0.004848286,0.00172622,0.00002572119],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9959346,0.0001301134,0.002520391,0.00004075886,0.000003313158,0.000005134966,0.0000545119,0.0000239839,0.001287232],"genre_scores_gemma":[0.9986859,0.00007401782,0.0009344851,0.000007671408,0.000001026382,0.000005885655,0.0000716414,0.000005722313,0.0002135762],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002106404,"threshold_uncertainty_score":0.00704658,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02753464748335257,"score_gpt":0.247299789908685,"score_spread":0.2197651424253324,"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."}}