{"id":"W2324930475","doi":"10.1021/jp502475e","title":"Benchmarking Quantum Chemical Methods for the Calculation of Molecular Dipole Moments and Polarizabilities","year":2014,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":320,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Polarizability; Dipole; Basis set; Wave function; Coupled cluster; Chemistry; Hybrid functional; Density functional theory; Computational chemistry; Atomic physics; Molecular physics; Statistical physics; Physics; Quantum mechanics; Molecule","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":[0.005919832,0.001141058,0.001515348,0.00247985,0.001255667,0.001204534,0.003017352,0.001606471,0.00550067],"category_scores_gemma":[0.009636118,0.0004099993,0.001046941,0.004733023,0.0006333215,0.001474204,0.001480435,0.001669724,0.00155697],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001194818,"about_ca_system_score_gemma":0.001744638,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005019992,"about_ca_topic_score_gemma":0.004600888,"domain_scores_codex":[0.9955831,0.001313942,0.0002504715,0.0002508434,0.002359774,0.0002419164],"domain_scores_gemma":[0.9944636,0.002602107,0.0002325736,0.001017498,0.001573656,0.000110506],"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":[0.0004915723,0.0005952099,0.005812631,0.002492945,0.0004759715,0.0003634942,0.0002453298,0.7389527,0.01235876,0.07528168,0.0202998,0.14263],"study_design_scores_gemma":[0.0001295859,0.0003343867,0.002805723,0.0002228858,0.0000664978,0.0001345672,0.0001270083,0.9435647,0.01580793,0.01492977,0.0218006,0.00007636847],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4008029,0.02193085,0.4568587,0.001992671,0.00112827,0.001101601,0.01529595,0.006689008,0.09420004],"genre_scores_gemma":[0.7115453,0.006848649,0.2628534,0.0003202648,0.0001531219,0.001440401,0.01143525,0.001283129,0.004120487],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005919832,"threshold_uncertainty_score":0.0313074,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009000514960021034,"score_gpt":0.3071324441315378,"score_spread":0.2981319291715168,"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."}}