{"id":"W2754316080","doi":"10.1016/j.ica.2017.09.015","title":"The not-so-simple coordination chemistry of alkali-metal cations Li+, Na+ and K+ with one carbonate anion: A study using density functional and atoms in molecules theories","year":2017,"lang":"en","type":"article","venue":"Inorganica Chimica Acta","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"Western University","funders":"","keywords":"Chemistry; Alkali metal; Crystallography; Ionic bonding; Endothermic process; Ion; Molecule; Density functional theory; Metal; Inorganic chemistry; Computational chemistry; Physical chemistry; Adsorption; 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":[0.0002376729,0.0001800373,0.0003512448,0.0001744814,0.0004514787,0.0003102586,0.001115742,0.0003464526,0.001309515],"category_scores_gemma":[0.000308873,0.0001595777,0.0002986624,0.0002444662,0.0004756358,0.0005211182,0.0004412317,0.0003777666,0.00007962903],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002209434,"about_ca_system_score_gemma":0.0003405623,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002397027,"about_ca_topic_score_gemma":0.002518724,"domain_scores_codex":[0.9999278,0.00001810347,0.000004362583,0.00001035624,0.0000244755,0.00001496222],"domain_scores_gemma":[0.9999125,0.00002899727,0.000009029884,0.00002275783,0.00001436277,0.00001238999],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001194888,0.0005975938,0.01588644,0.002419522,0.0003143397,0.001076149,0.0009996509,0.1508876,0.1563018,0.5905526,0.008196382,0.07157312],"study_design_scores_gemma":[0.0004007067,0.001046921,0.01190919,0.00006156648,0.0001771618,0.0007498494,0.0008450207,0.8318673,0.06483524,0.07664557,0.01133825,0.0001232821],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9839843,0.001428202,0.008704681,0.000335431,0.00006590199,0.00002649701,0.00008537921,0.00003986323,0.005329608],"genre_scores_gemma":[0.9937523,0.001216756,0.003858494,0.0000668469,0.00001680442,0.00002143827,0.00007297015,0.00001020935,0.0009842557],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002397027,"threshold_uncertainty_score":0.004766107,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01189521655146783,"score_gpt":0.2427050559631306,"score_spread":0.2308098394116627,"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."}}