{"id":"W2065759529","doi":"10.1021/jp068226x","title":"Reduced Multireference Coupled-Cluster Method:  Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions","year":2007,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Chemistry; Coupled cluster; Computational chemistry; Hydrogen atom; Atomic physics; Molecule; Physics","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":[0.001047399,0.0008118734,0.001309901,0.001169092,0.001075976,0.0005767447,0.003287453,0.00113939,0.003692553],"category_scores_gemma":[0.001886031,0.0003254365,0.0007779403,0.001767319,0.000302976,0.00067037,0.0006735355,0.001167444,0.001085959],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001098233,"about_ca_system_score_gemma":0.002491451,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008227977,"about_ca_topic_score_gemma":0.01234853,"domain_scores_codex":[0.9995628,0.0001680377,0.00001707715,0.00003331311,0.0001901602,0.0000285825],"domain_scores_gemma":[0.999423,0.0002262041,0.00003483579,0.0001066747,0.0001708544,0.00003847838],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0002146749,0.000176128,0.000807901,0.0005906064,0.0001654615,0.0003274382,0.0001205941,0.8548666,0.01181301,0.04429732,0.007460335,0.07915997],"study_design_scores_gemma":[0.0000366276,0.00003109823,0.0003468447,0.000008711949,0.00001388934,0.00003797034,0.00001506907,0.9892078,0.003048462,0.005281603,0.001944409,0.00002752337],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1300699,0.002045807,0.8507469,0.0005000097,0.0002137513,0.0003534749,0.001742362,0.002879551,0.01144827],"genre_scores_gemma":[0.5340136,0.0009421091,0.4555865,0.000165753,0.00005667444,0.001080957,0.002147391,0.0007547576,0.005252328],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.008227977,"threshold_uncertainty_score":0.01636016,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01132999683178977,"score_gpt":0.2833771980523594,"score_spread":0.2720472012205697,"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."}}