{"id":"W4288808750","doi":"10.1016/j.comptc.2022.113838","title":"An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion","year":2022,"lang":"en","type":"article","venue":"Computational and Theoretical Chemistry","topic":"Solid-state spectroscopy and crystallography","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"Saint Mary's University","funders":"Natural Sciences and Engineering Research Council of Canada; Saint Mary’s University","keywords":"Chemistry; Arsenate; Ab initio; Ion; Computational chemistry; Vibrational spectrum; Arsenic; Molecule; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003872254,0.00008068316,0.000127721,0.00001633202,0.0001710416,0.00001016805,0.0001881998,0.00002007054,0.0004970075],"category_scores_gemma":[0.00003355178,0.00004823876,0.0000492464,0.0001433849,0.0004771932,0.00003019377,0.00007598659,0.00009860015,3.202065e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000009938342,"about_ca_system_score_gemma":0.00002658114,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003204797,"about_ca_topic_score_gemma":2.05033e-7,"domain_scores_codex":[0.9989222,0.0002313491,0.0002217388,0.000149837,0.0003978646,0.00007701181],"domain_scores_gemma":[0.9992554,0.0004094603,0.000140985,0.0001402519,0.00003000292,0.00002392103],"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":[0.0003185683,0.0003163364,0.001327564,0.00003679139,0.00001954736,7.549968e-7,0.00036705,0.0244867,0.808541,0.1645688,0.000004926821,0.00001197437],"study_design_scores_gemma":[0.0003803777,0.0007340888,0.002162546,0.000007325318,0.00002048669,0.000005301204,0.0003317684,0.006141711,0.8591661,0.131,9.584563e-7,0.00004936934],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9986553,0.00001028331,0.0001723236,0.0001727507,0.00003546407,0.0001819263,0.00007212804,0.000007784359,0.0006920255],"genre_scores_gemma":[0.9998654,4.666625e-7,0.0000238582,0.00002967427,0.00002468014,0.00002163336,0.00002803109,0.000004810181,0.00000149342],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05062507,"threshold_uncertainty_score":0.5441884,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004139529166707484,"score_gpt":0.2257134977180523,"score_spread":0.2215739685513448,"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."}}