{"id":"W2012194981","doi":"10.1021/jp204100z","title":"Molecular Model with Quantum Mechanical Bonding Information","year":2011,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":106,"is_retracted":false,"has_abstract":true,"ca_institutions":"Mount Saint Vincent University; Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Atlantic Canada Opportunities Agency; Mount Saint Vincent University","keywords":"Molecule; Electron density; Atoms in molecules; Chemical physics; Quantum; Chemical bond; Density functional theory; Hessian matrix; Chemistry; Topology (electrical circuits); Molecular physics; Physics; Materials science; Computational chemistry; Electron; Quantum mechanics; Mathematics","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":[0.0002174812,0.0005735513,0.0008299616,0.0009225405,0.0006721898,0.001548734,0.001409971,0.001796571,0.01825668],"category_scores_gemma":[0.0007225503,0.0002937784,0.001096928,0.000988038,0.0007771187,0.001644147,0.0007144354,0.0008807888,0.003412958],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006730077,"about_ca_system_score_gemma":0.0006502412,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00218825,"about_ca_topic_score_gemma":0.001622106,"domain_scores_codex":[0.999793,0.00005471436,0.00000879808,0.00003825296,0.00007981389,0.00002532872],"domain_scores_gemma":[0.9997966,0.00006733737,0.0000208524,0.00004920333,0.00004537095,0.00002060118],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00007869013,0.00006044785,0.0001867607,0.0001199083,0.0000269302,0.0002138522,0.000112021,0.3072066,0.006592912,0.6645601,0.005463106,0.01537879],"study_design_scores_gemma":[0.00004714162,0.00003915874,0.00009212011,0.00001478988,0.00001419007,0.00007215581,0.00002022343,0.821804,0.00106502,0.1539761,0.02283263,0.00002244382],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.03523408,0.0009148825,0.9015172,0.001652436,0.0003555526,0.0001590787,0.00286995,0.0019748,0.05532197],"genre_scores_gemma":[0.5659881,0.001608932,0.3825375,0.0004731111,0.0002561221,0.001086903,0.002924016,0.0005929215,0.04453247],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01825668,"threshold_uncertainty_score":0.06107461,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01267045768520167,"score_gpt":0.2260869531110866,"score_spread":0.2134164954258849,"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."}}