{"id":"W2982513767","doi":"10.1007/s11224-019-01433-7","title":"Another look at bonds and bonding","year":2019,"lang":"en","type":"article","venue":"Structural Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University; Brockhouse Institute for Materials Research","funders":"","keywords":"Chemistry; Chemical bond; Covalent bond; Chemical physics; Ionic bonding; Valence bond theory; Quantum chemical; Molecule; Electrostatics; Computational chemistry; Charge (physics); Formal charge; Quantum mechanics; Physical chemistry; Molecular orbital; Physics; Ion; 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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00001543753,0.0001553537,0.000124633,0.00001366274,0.00008947007,0.00003738617,0.000102649,0.0001193038,0.01026672],"category_scores_gemma":[0.00001000127,0.0001471399,0.000077403,0.00005078173,0.00006330869,0.00006680954,0.00009679434,0.0001805604,0.00001701087],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005168388,"about_ca_system_score_gemma":0.00001059818,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001140578,"about_ca_topic_score_gemma":0.000002825362,"domain_scores_codex":[0.9992641,0.000002383823,0.0001261912,0.0002850122,0.0001131228,0.000209236],"domain_scores_gemma":[0.9995667,0.0000210867,0.00005822464,0.000269213,0.00001945999,0.00006535007],"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":[0.00002161061,0.00000248187,0.00814649,0.0001298995,0.00003403627,0.000007023768,0.00006307395,0.000002394761,0.9908048,0.00006138242,0.0004844094,0.0002423838],"study_design_scores_gemma":[0.0004134269,0.000005088714,0.0005735548,0.00003926499,0.00002169885,0.000244271,0.0002063818,0.00006702684,0.9471514,0.0002691245,0.05074707,0.0002616663],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8877264,0.0002043515,0.000001324055,0.00005651118,0.000051396,0.00002386041,0.00003088685,0.00006387553,0.1118414],"genre_scores_gemma":[0.9598616,0.000004909453,0.00007443484,0.00006560153,0.00008490864,0.000004154506,0.00005769937,0.00002051079,0.03982615],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.07213518,"threshold_uncertainty_score":0.990638,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00450583507393633,"score_gpt":0.2190813539611927,"score_spread":0.2145755188872564,"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."}}