{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","sts","scholarly_communication","research_integrity"],"consensus_categories":["metaepi_narrow","sts","research_integrity"],"category_scores_codex":[0.002881712,0.003398537,0.002890416,0.0005401372,0.002896645,0.001243632,0.003444622,0.002476551,0.00003212444],"category_scores_gemma":[0.00175369,0.002363522,0.001620341,0.002558896,0.004105407,0.001263855,0.002013457,0.004336248,0.000006550614],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006240665,"about_ca_system_score_gemma":0.0007145013,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002679033,"about_ca_topic_score_gemma":0.000648625,"domain_scores_codex":[0.9865282,0.001167506,0.003366851,0.003616339,0.002042401,0.003278712],"domain_scores_gemma":[0.9832842,0.009142672,0.002635857,0.00336171,0.0008654384,0.0007100786],"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":[0.0009943743,0.0004270477,0.001340298,0.0008512347,0.002057602,0.0000609797,0.007103018,0.0005779699,0.9698246,0.0004564133,0.003089255,0.01321724],"study_design_scores_gemma":[0.004022116,0.0001880518,0.002026986,0.0006251234,0.001351146,0.0006866843,0.02069053,0.001070584,0.9585627,0.006829389,0.001362221,0.002584506],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9843634,0.007977933,0.0009570409,0.001704459,0.0006104205,0.001687506,0.001636264,0.0005699806,0.000492981],"genre_scores_gemma":[0.9894164,0.006332464,0.0001496834,0.001365934,0.0009822015,0.0007069256,0.0004764282,0.0005317899,0.00003813184],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01358752,"threshold_uncertainty_score":0.9997932,"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."}}