{"id":"W2950051130","doi":"10.1021/jp020913a","title":"Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N<sub>4</sub>H<sub>2</sub>F<sup>+</sup>","year":2002,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences; University of Saskatchewan","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Isomerization; Dissociation (chemistry); Chemistry; Ion; Nitrogen; Transition state; Density functional theory; Bond-dissociation energy; Catalysis; Physical chemistry; Nitrogen atom; Computational chemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0004216665,0.0009617722,0.0008225502,0.001018287,0.00130229,0.0007609969,0.001216469,0.001445684,0.005891532],"category_scores_gemma":[0.0008095711,0.0003744787,0.0009637636,0.0006617712,0.0008334753,0.0007305542,0.0007242013,0.0006536324,0.0005266317],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001050793,"about_ca_system_score_gemma":0.0009712198,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004943448,"about_ca_topic_score_gemma":0.004261795,"domain_scores_codex":[0.9998171,0.00004717039,0.000003732971,0.00001489708,0.00005522108,0.00006200862],"domain_scores_gemma":[0.9997309,0.0001516447,0.00001882861,0.00002220513,0.00004777481,0.00002863435],"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":[0.0002692992,0.0001086461,0.003288434,0.0004956592,0.00008957873,0.0007928648,0.0001336174,0.8828421,0.005367704,0.09464424,0.003561015,0.00840687],"study_design_scores_gemma":[0.00003610392,0.00005010209,0.001065203,0.00001670692,0.0000166631,0.00007237105,0.000123012,0.9853998,0.0006308251,0.01173399,0.000841185,0.00001412039],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8391624,0.002602476,0.0495172,0.001676516,0.0001464803,0.0001597308,0.001234939,0.0003410315,0.1051593],"genre_scores_gemma":[0.9860536,0.0006644962,0.007678104,0.0001743821,0.00003314594,0.0002486742,0.0007469414,0.00009573925,0.004304792],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005891532,"threshold_uncertainty_score":0.01970911,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005726849406779612,"score_gpt":0.2087906412241685,"score_spread":0.2030637918173889,"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."}}