{"id":"W2323098947","doi":"10.1139/cjc-2012-0547","title":"Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules","year":2013,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Agence Nationale de la Recherche","keywords":"Lone pair; Chemistry; Delocalized electron; Polarizability; Context (archaeology); Ab initio; Electron localization function; Electron pair; Computational chemistry; Chemical physics; Molecule; Molecular physics; Electron; Quantum mechanics; Physics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001057112,0.0005073773,0.0005716057,0.0004529184,0.0003042369,0.00039307,0.001334064,0.0005442353,0.002677128],"category_scores_gemma":[0.001920391,0.0001873087,0.0005320558,0.0002531844,0.0002260562,0.0005427576,0.0004689379,0.0006779549,0.0004080653],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003289086,"about_ca_system_score_gemma":0.0007624297,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003069496,"about_ca_topic_score_gemma":0.004173834,"domain_scores_codex":[0.9998031,0.00008982164,0.000007249596,0.00001834105,0.00005772008,0.00002380693],"domain_scores_gemma":[0.9995211,0.0001867461,0.00003125607,0.000122258,0.0001071891,0.00003140978],"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":[0.0004505137,0.0004708986,0.006356559,0.0003756783,0.0001236915,0.0003690738,0.0003049886,0.7435417,0.04510095,0.03509913,0.002543284,0.1652634],"study_design_scores_gemma":[0.00007422213,0.00008984374,0.0005961587,0.00002459147,0.00001101173,0.00003751983,0.00003315961,0.9903598,0.003701764,0.002250516,0.002805565,0.00001589356],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.3641442,0.0008146888,0.6228071,0.0005809703,0.0001732053,0.000284827,0.0004483591,0.00122191,0.009524741],"genre_scores_gemma":[0.6721189,0.0003762574,0.3237239,0.0002177345,0.0000468693,0.0003777763,0.0005314834,0.0003815569,0.002225469],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.003069496,"threshold_uncertainty_score":0.008955836,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02111830631817138,"score_gpt":0.2404319343906551,"score_spread":0.2193136280724838,"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."}}