{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00008973497,0.0001145098,0.0001402778,0.00001656732,0.00006309332,0.00001772547,0.0002637214,0.00004776894,0.00009381264],"category_scores_gemma":[0.00003350765,0.00007134389,0.0001745016,0.00008728071,0.00006220081,0.0002456002,0.00003570361,0.0004189851,0.000002631314],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002507027,"about_ca_system_score_gemma":0.00004619212,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004184077,"about_ca_topic_score_gemma":1.581603e-7,"domain_scores_codex":[0.9993247,0.000009440851,0.0002219222,0.00005098935,0.0002551752,0.000137768],"domain_scores_gemma":[0.9992908,0.00003534655,0.000264453,0.0001946032,0.0001286895,0.00008612078],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002509637,0.00012859,0.000001090044,0.00004015678,0.0000986857,0.00001294546,0.0007361199,0.002567897,0.9931844,0.00281452,0.00007030324,0.00009429012],"study_design_scores_gemma":[0.0003245522,0.00004936568,0.000001439388,0.00006669311,0.0001511146,0.0002212208,0.0005556494,0.0283957,0.965919,0.003850915,0.0003584813,0.0001058925],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9348661,0.00001531113,0.043506,0.00008576875,0.000007900134,0.00002070419,0.000006350943,0.00001856247,0.02147328],"genre_scores_gemma":[0.9996297,0.000002480424,0.0001895833,0.00005219315,0.00006435407,0.000001981447,0.000003101951,0.000009190629,0.00004741351],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06476358,"threshold_uncertainty_score":0.2909319,"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."}}