{"id":"W2155621329","doi":"10.1139/v10-048","title":"Theoretical analysis of the (HNO)<sub>2</sub>, (HNO···HNS), and (HNS)<sub>2</sub> dimers — A case of red and blue shifts of N–H stretching frequency","year":2010,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Hyperconjugation; Intramolecular force; Hydrogen bond; Bond length; Coupled cluster; Crystallography; Computational chemistry; Molecule; Stereochemistry; Crystal structure","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002736282,0.0002373726,0.0005421109,0.0002421756,0.0001318224,0.00003551403,0.0003149193,0.0002962582,0.000195042],"category_scores_gemma":[0.0004728617,0.0002089414,0.0004929674,0.0004978412,0.001056005,0.00009857972,0.00004417603,0.0009007973,5.850756e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004782589,"about_ca_system_score_gemma":0.0005768118,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008802514,"about_ca_topic_score_gemma":0.009571071,"domain_scores_codex":[0.9984173,0.00003698336,0.0007610072,0.0002411419,0.0002390341,0.0003045321],"domain_scores_gemma":[0.9977173,0.0001768755,0.000725242,0.0004892249,0.0003073029,0.0005841211],"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":[0.0000286656,0.00004043544,0.005794771,0.0001948104,0.001013635,0.0003625095,0.0008301292,0.00003074719,0.990534,0.0002612565,0.00004354228,0.0008654806],"study_design_scores_gemma":[0.0004327495,0.00002139222,0.0009351292,0.0002100432,0.001179657,0.001356857,0.001611434,0.0001156234,0.9930169,0.0009038942,0.00002955934,0.0001867472],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9978895,0.0003554946,0.00001543912,0.0002017114,0.00008124529,0.00004353752,0.0002923215,0.000004113396,0.001116668],"genre_scores_gemma":[0.9997519,0.00005703011,0.00006699055,0.0000236204,0.00005990715,0.000001949937,0.00001195591,0.00002348556,0.000003178204],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008690819,"threshold_uncertainty_score":0.8520381,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003405470226446317,"score_gpt":0.2000284849996549,"score_spread":0.1966230147732085,"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."}}