{"id":"W2059086509","doi":"10.1021/jp058187+","title":"Site−Site Potentials in Neopentane and Tetramethylsilane","year":2005,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph","funders":"","keywords":"Neopentane; Tetramethylsilane; Anharmonicity; Chemistry; Morse potential; Ab initio; Intramolecular force; Computational chemistry; Molecule; Steric effects; Hydrogen bond; Ab initio quantum chemistry methods; Chemical physics; Molecular physics; Atomic physics; Stereochemistry; Physics; Organic chemistry; Quantum mechanics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001067226,0.0001511859,0.0002117196,0.0001822823,0.0002574408,0.0002027792,0.0002724809,0.0002340624,0.002503161],"category_scores_gemma":[0.000199558,0.0000971254,0.0001570915,0.0001582114,0.0003486779,0.0002396549,0.0003138357,0.0002420622,0.0001992684],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002796132,"about_ca_system_score_gemma":0.0002402259,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008905525,"about_ca_topic_score_gemma":0.001405564,"domain_scores_codex":[0.9999641,0.000007810452,0.00000141618,0.000003972647,0.00001441978,0.000008244181],"domain_scores_gemma":[0.9999225,0.00003267979,0.000009826129,0.000009056537,0.00001223443,0.00001372654],"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":[0.0003618211,0.0001159389,0.001884614,0.0002744733,0.00002949654,0.0005206913,0.0002324747,0.7291837,0.132954,0.1147988,0.0008102097,0.01883384],"study_design_scores_gemma":[0.00006738294,0.0003021553,0.001163672,0.00002405813,0.00000923402,0.0001260444,0.0001422419,0.9598353,0.01930697,0.01624924,0.002751018,0.0000226291],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9764548,0.0002532173,0.01080267,0.00006249255,0.00001549686,0.00001448537,0.00006102897,0.00005471942,0.01228102],"genre_scores_gemma":[0.9949453,0.0001413681,0.002452125,0.00001597571,0.000002728965,0.00001914568,0.00005982514,0.00001834449,0.002345111],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002503161,"threshold_uncertainty_score":0.008373916,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005324617544386657,"score_gpt":0.2504217602518232,"score_spread":0.2450971427074366,"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."}}