{"id":"W1986951446","doi":"10.1021/jp4016728","title":"Global Analytical Potential Energy Surface for the Electronic Ground State of NH<sub>3</sub> from High Level ab Initio Calculations","year":2013,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Atmospheric Ozone and Climate","field":"Earth and Planetary Sciences","cited_by":43,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Ab initio; Coupled cluster; Multireference configuration interaction; Basis set; Atomic physics; Extrapolation; Ab initio quantum chemistry methods; Potential energy surface; Configuration interaction; Potential energy; Chemistry; Ground state; Adiabatic process; Electronic structure; Dissociation (chemistry); Physics; Computational chemistry; Excited state; Quantum mechanics; Molecule; Density functional theory; Physical chemistry; Mathematics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0001463442,0.000118666,0.0002175877,0.000001639886,0.0001300721,0.00003683733,0.0003090591,0.00003530894,0.0002442946],"category_scores_gemma":[0.00002335788,0.00006445943,0.0001721181,0.00014064,0.0001731478,0.0001494834,0.00001599853,0.0001639405,0.00001029909],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001556717,"about_ca_system_score_gemma":0.0001139264,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001799055,"about_ca_topic_score_gemma":0.0001071653,"domain_scores_codex":[0.9990211,0.00004501269,0.0002820732,0.00008914444,0.0002957292,0.0002669489],"domain_scores_gemma":[0.9989793,0.0004211349,0.0002497423,0.0001476563,0.0001124904,0.00008971989],"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":[0.0008622587,0.000361348,0.00201673,0.00004821078,0.001152309,0.00001067087,0.0002923385,0.7626574,0.2061124,0.0007547726,0.001678399,0.02405316],"study_design_scores_gemma":[0.001347011,0.00042948,0.1798296,0.00003641051,0.0007657425,0.00006758604,0.0003737799,0.6612079,0.08519508,0.07018859,0.0002157631,0.0003431762],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9887439,0.0001923598,0.01012063,0.0005101885,0.00002837061,0.00005230178,0.000186649,0.000004493757,0.0001611222],"genre_scores_gemma":[0.999407,0.00006382866,0.00005464564,0.00006926667,0.0003392234,4.605083e-7,0.00002745098,0.00000347593,0.00003465098],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1778128,"threshold_uncertainty_score":0.2719645,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01078583384754959,"score_gpt":0.2136299054671008,"score_spread":0.2028440716195512,"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."}}