{"id":"W2024731627","doi":"10.1002/jrs.844","title":"Raman spectroscopic and calculated vibrational wavenumbers of anion hydrates","year":2002,"lang":"en","type":"article","venue":"Journal of Raman Spectroscopy","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Raman spectroscopy; Fluoride; Ion; Hydrogen bond; Wavenumber; Ab initio quantum chemistry methods; Molecule; Ab initio; Kinetic isotope effect; Hydrogen; Hydrogen fluoride; Inorganic chemistry; Computational chemistry; Deuterium; Physical chemistry; Atomic physics; Organic chemistry; Optics","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":[0.0005207813,0.0004488018,0.0003304207,0.0004968253,0.0004168949,0.000294471,0.0008304834,0.0003960164,0.004000261],"category_scores_gemma":[0.0009230505,0.0003032676,0.0003120932,0.000284509,0.0004469434,0.0004119327,0.000308175,0.0004534253,0.0003574114],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003510267,"about_ca_system_score_gemma":0.0002522187,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001072796,"about_ca_topic_score_gemma":0.0008547226,"domain_scores_codex":[0.9997821,0.00002413324,0.000007968217,0.00003989348,0.0001102784,0.00003560354],"domain_scores_gemma":[0.99979,0.00008335492,0.00002188173,0.00002130597,0.00007015903,0.00001317661],"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":[0.0004271649,0.00006971687,0.004131663,0.0003549519,0.00005466381,0.0002156072,0.0004103956,0.02100792,0.9509885,0.009309205,0.000344529,0.01268571],"study_design_scores_gemma":[0.0001288691,0.000475972,0.01558911,0.000037869,0.00005905824,0.0003937458,0.0005789759,0.1444864,0.8290511,0.005083148,0.003982398,0.0001333425],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9858225,0.0003183421,0.009421988,0.00007803123,0.0000273436,0.0000191192,0.000422352,0.000147794,0.003742575],"genre_scores_gemma":[0.991972,0.0001746382,0.006663951,0.00001679623,0.000005230218,0.00002755321,0.0003432149,0.00002747761,0.0007692265],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004000261,"threshold_uncertainty_score":0.01338214,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0093617305270448,"score_gpt":0.2377017760592565,"score_spread":0.2283400455322117,"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."}}