{"id":"W2886973481","doi":"10.1039/c8cp03342k","title":"A spectroscopic and<i>ab initio</i>study of the hydrogen peroxide–formic acid complex: hindering the internal motion of H<sub>2</sub>O<sub>2</sub>","year":2018,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"Alberta Hospital Edmonton; University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Alexander von Humboldt-Stiftung","keywords":"Chemistry; Formic acid; Ab initio; Hydrogen atom; Conformational isomerism; Ab initio quantum chemistry methods; Hydrogen bond; Hydrogen; Dipole; Crystallography; Photochemistry; Computational chemistry; Molecule; Group (periodic table); Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001359115,0.0002736606,0.000271625,0.0001124544,0.0004062647,0.0001800618,0.0006223159,0.0003697167,0.001505415],"category_scores_gemma":[0.0003035869,0.0002031072,0.0001283909,0.0001925755,0.0003796441,0.0002093822,0.0001995885,0.0006713115,0.0001076533],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002479645,"about_ca_system_score_gemma":0.0001438146,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001462189,"about_ca_topic_score_gemma":0.0008705736,"domain_scores_codex":[0.9999207,0.00001069261,0.000001558368,0.00001494755,0.00003430726,0.00001780578],"domain_scores_gemma":[0.9998946,0.00004239508,0.00002085827,0.00001346452,0.00001582523,0.00001276087],"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":[0.0004954664,0.000255523,0.002064597,0.0003044162,0.00007176015,0.0003110835,0.0003648915,0.01951049,0.9671426,0.00282586,0.0007228356,0.005930579],"study_design_scores_gemma":[0.0002451059,0.001161182,0.01181625,0.00002149563,0.0000646847,0.0003518455,0.0005456655,0.251557,0.7305299,0.001482414,0.00216581,0.00005847343],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9970481,0.0001454206,0.00160372,0.00006812647,0.00000785548,0.000007799211,0.00003909783,0.00002380178,0.001056033],"genre_scores_gemma":[0.998778,0.0001026183,0.0008407104,0.00001722746,0.000003243378,0.000006416165,0.00006759796,0.000007923511,0.0001761965],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001505415,"threshold_uncertainty_score":0.005036056,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00988244413992618,"score_gpt":0.2309832712813821,"score_spread":0.2211008271414559,"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."}}