{"id":"W2083149708","doi":"10.1002/jcc.23677","title":"Performance of density‐functional tight‐binding models in describing hydrogen‐bonded anionic‐water clusters","year":2014,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"Concordia University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Tight binding; Ab initio; Density functional theory; Ab initio quantum chemistry methods; Computational chemistry; Quantum chemistry; Charge density; Hydrogen bond; Water dimer; Multipole expansion; Solvation; Chemical physics; Electronic structure; Physical chemistry; Ion; Molecule; Quantum mechanics; Physics","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":[0.0002005983,0.0001038568,0.0002229858,0.0000371928,0.00006520909,0.0000111453,0.00009372835,0.00003225885,0.0001005019],"category_scores_gemma":[0.000005960165,0.00008385274,0.0001077026,0.00006790437,0.00004735404,0.0001606017,0.00003880516,0.0001999735,0.000002147568],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005661078,"about_ca_system_score_gemma":0.00004462837,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003570239,"about_ca_topic_score_gemma":1.297731e-7,"domain_scores_codex":[0.999054,0.00001425116,0.000417271,0.00009705059,0.0002667591,0.0001506692],"domain_scores_gemma":[0.9994503,0.00008625596,0.0002181094,0.00004663233,0.0001490327,0.00004962118],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001812207,0.0001687985,0.03406135,0.00005942643,0.0001407774,0.000001686672,0.000248908,0.6003509,0.3637893,0.0004889197,0.000132873,0.0003758066],"study_design_scores_gemma":[0.00100653,0.00003944867,0.001339019,0.0001369199,0.00002498571,0.00001955291,0.0001045889,0.09328342,0.8827212,0.02115282,0.00003051301,0.0001409732],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9935439,0.00001757794,0.004760658,0.00008201694,0.00005192947,0.00002109951,0.000002057124,0.000003285906,0.001517477],"genre_scores_gemma":[0.9988303,0.000001307346,0.0008685216,0.0000167079,0.0002231411,0.000001032951,0.00001886543,0.000007131763,0.00003300734],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5189319,"threshold_uncertainty_score":0.3419416,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0183425401709761,"score_gpt":0.2219081053481258,"score_spread":0.2035655651771497,"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."}}