{"id":"W4200087085","doi":"10.26434/chemrxiv-2021-jx18v","title":"Computational study of the rovibrational spectrum of H2O-HF","year":2021,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Atmospheric Ozone and Climate","field":"Earth and Planetary Sciences","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada; University of Toronto; Compute Canada","keywords":"Rotational–vibrational spectroscopy; Counterpoise; Lanczos algorithm; Lanczos resampling; Potential energy surface; Ab initio; Potential energy; Dissociation (chemistry); Physics; Excited state; Atomic physics; Chemistry; Eigenvalues and eigenvectors; Quantum mechanics; Basis set; Molecule; Physical 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":[0.0006511848,0.000516855,0.0008532465,0.0007023471,0.0009132413,0.0007547857,0.001442672,0.001258447,0.003636904],"category_scores_gemma":[0.001981154,0.0002836369,0.0004579673,0.0009073785,0.0006550957,0.000550831,0.0005707037,0.0006828239,0.000295886],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009558958,"about_ca_system_score_gemma":0.001109005,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01226109,"about_ca_topic_score_gemma":0.009051299,"domain_scores_codex":[0.9998195,0.00006192887,0.000004517474,0.00001887267,0.00005008146,0.00004522278],"domain_scores_gemma":[0.9991603,0.0005736536,0.00003356356,0.00006690653,0.000104093,0.00006149163],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002031903,0.0001323883,0.002611369,0.0001042341,0.00005056346,0.0002369962,0.0000738844,0.9801695,0.001284461,0.008431694,0.001017004,0.005684781],"study_design_scores_gemma":[0.00006452836,0.00003641769,0.000810007,0.000005832022,0.000005792396,0.00001548791,0.00004797051,0.996726,0.0006199311,0.001342495,0.0003173981,0.000008011624],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.966163,0.0002889812,0.01814387,0.0004585725,0.00004955313,0.00007407785,0.001331471,0.0002933831,0.01319702],"genre_scores_gemma":[0.9794154,0.0001139673,0.01752997,0.00009198367,0.00002479426,0.0001261666,0.001147397,0.0001113834,0.001438902],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01226109,"threshold_uncertainty_score":0.02437943,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01700282607478606,"score_gpt":0.2214294694323188,"score_spread":0.2044266433575327,"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."}}