{"id":"W2083128602","doi":"10.1021/ic061523w","title":"Accounting for the Differences in the Structures and Relative Energies of the Highly Homoatomic<i>n</i>p<sub>π</sub>−<i>n</i>p<sub>π</sub>(<i>n</i>≥ 3)-Bonded S<sub>2</sub>I<sub>4</sub><sup>2+</sup>, the Se−I π-Bonded Se<sub>2</sub>I<sub>4</sub><sup>2+</sup>, and Their Higher-Energy Isomers by AIM, MO, NBO, and VB Methodologies","year":2007,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of New Brunswick","funders":"","keywords":"Natural bond orbital; Chemistry; Bond order; Covalent bond; Single bond; Valence bond theory; Bond energy; Three-center two-electron bond; Crystallography; Sextuple bond; Triple bond; Chemical bond; Quadruple bond; Bond length; Computational chemistry; Atoms in molecules; Bent bond; Valence (chemistry); Molecule; Pi bond; Molecular orbital; Group (periodic table); Double bond; Density functional theory; Crystal structure; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004130453,0.0006459163,0.0004024417,0.000453181,0.0004234946,0.0005443474,0.001576469,0.0007231661,0.00223215],"category_scores_gemma":[0.001411162,0.0002565215,0.0005402085,0.000498088,0.0006718269,0.001557176,0.0005772821,0.0006231751,0.0004413905],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000446694,"about_ca_system_score_gemma":0.0008073063,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001419448,"about_ca_topic_score_gemma":0.003159916,"domain_scores_codex":[0.999844,0.00003137531,0.000008678294,0.0000389861,0.00005106687,0.0000259693],"domain_scores_gemma":[0.9996738,0.0001212146,0.00003851631,0.0001100002,0.0000415918,0.00001489551],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0002148683,0.0003223969,0.02407373,0.001097151,0.0003078135,0.000495667,0.0007514287,0.2179606,0.253917,0.4057868,0.001487254,0.09358524],"study_design_scores_gemma":[0.00003627002,0.0002234944,0.008197663,0.00007104008,0.0001398491,0.0003827947,0.0006812587,0.8368861,0.04054393,0.1079028,0.004885122,0.00004968178],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7539161,0.00173628,0.2093974,0.0009672098,0.000250498,0.00009684655,0.0003033316,0.0003510995,0.03298114],"genre_scores_gemma":[0.9577069,0.001356025,0.03771831,0.0001178631,0.00003922145,0.000103776,0.0002462337,0.00008748256,0.002624163],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00223215,"threshold_uncertainty_score":0.00746733,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01563956295095762,"score_gpt":0.2353137451815422,"score_spread":0.2196741822305846,"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."}}