{"id":"W2052116773","doi":"10.1021/jp020991y","title":"Threshold Collision-Induced Dissociation Determination and Molecular Orbital Calculations of the Binding Energies of Sodium and Silver Ions to Small Nitrogen-Containing Ligands","year":2002,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":54,"is_retracted":false,"has_abstract":true,"ca_institutions":"York University","funders":"","keywords":"Ethylamine; Benzonitrile; Methylamine; Chemistry; Binding energy; Acetonitrile; Dissociation (chemistry); Collision-induced dissociation; Ion; Ab initio; Bond-dissociation energy; Ammonia; Density functional theory; Physical chemistry; Computational chemistry; Medicinal chemistry; Mass spectrometry; Atomic physics; Tandem mass spectrometry; 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":[0.0002829927,0.0003579004,0.0005941191,0.0005228816,0.0006606838,0.0003710671,0.001251476,0.0005453413,0.002423708],"category_scores_gemma":[0.0006981156,0.0003379984,0.0004744114,0.0006665647,0.0003567117,0.0003183487,0.0004401556,0.0005345945,0.000183587],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001926803,"about_ca_system_score_gemma":0.001296227,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01327174,"about_ca_topic_score_gemma":0.01488435,"domain_scores_codex":[0.9997774,0.00003254821,0.000008989451,0.00002169929,0.000107061,0.00005242403],"domain_scores_gemma":[0.9997715,0.0001090855,0.00001932742,0.00001504171,0.00006566774,0.00001941864],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000813992,0.000164215,0.007642115,0.0005902328,0.000131704,0.0005156356,0.0006032035,0.8430682,0.09614567,0.03328077,0.001822985,0.01522125],"study_design_scores_gemma":[0.00009961956,0.0001369821,0.003260351,0.00002336761,0.00001640235,0.0000441599,0.0001898777,0.9728165,0.01961479,0.002852794,0.0009167941,0.00002832331],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9795645,0.0002233674,0.01406214,0.0001298946,0.00002209952,0.00002735709,0.0003321733,0.0001232469,0.005515147],"genre_scores_gemma":[0.9914721,0.0001529591,0.007081927,0.00004009417,0.000002629449,0.00007863334,0.0003127042,0.00003211332,0.0008270508],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01327174,"threshold_uncertainty_score":0.026389,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01268713008494976,"score_gpt":0.2429542018386248,"score_spread":0.230267071753675,"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."}}