{"id":"W2024577480","doi":"10.1021/ic701313h","title":"Heats of Formation of Krypton Fluorides and Stability Predictions for KrF<sub>4</sub>and KrF<sub>6</sub>from High Level Electronic Structure Calculations","year":2007,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Inorganic Fluorides and Related Compounds","field":"Chemistry","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Chemistry; Krypton; Fluorine; Coupled cluster; Exothermic reaction; Binding energy; Atomic physics; Standard enthalpy of formation; Basis set; Atom (system on chip); Xenon; Physical chemistry; Molecule; Density functional theory; Computational 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":[0.0002903845,0.000358948,0.0002985921,0.000453219,0.0004627189,0.0002971477,0.0004609819,0.0004446355,0.002251852],"category_scores_gemma":[0.0006842063,0.0001842499,0.0004148073,0.0002531742,0.0004394525,0.0003619858,0.0002413897,0.0003286169,0.0002427137],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001034816,"about_ca_system_score_gemma":0.0004447465,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006521621,"about_ca_topic_score_gemma":0.004467317,"domain_scores_codex":[0.9998864,0.00001213552,0.000004236327,0.0000172863,0.00004577564,0.00003407266],"domain_scores_gemma":[0.9998004,0.00008969966,0.00003429208,0.00001882877,0.00004583395,0.00001085525],"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":[0.0006515724,0.00006126253,0.02185834,0.0002780926,0.00006452053,0.000347646,0.0001431967,0.8229323,0.1216137,0.01585262,0.001062152,0.01513457],"study_design_scores_gemma":[0.00008029595,0.0002557521,0.01878974,0.00001879412,0.00002707835,0.0001314567,0.0001158774,0.8288768,0.1458475,0.004192684,0.001611897,0.00005207954],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9925338,0.0001589468,0.004279663,0.00004794144,0.00001044673,0.00001498732,0.0005322272,0.00007464052,0.00234734],"genre_scores_gemma":[0.9979609,0.00006514497,0.0009786987,0.000004868129,0.000001653823,0.00001575201,0.000442156,0.00001485019,0.0005159447],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006521621,"threshold_uncertainty_score":0.01296729,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00842413857179548,"score_gpt":0.2067439253664297,"score_spread":0.1983197867946342,"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."}}