{"id":"W4235208667","doi":"10.1038/npre.2011.5528.1","title":"Comparative theoretical investigation on the isomerization energies of long-chain perfluoroalkanes: A case study with perfluorooctanoic acid congeners","year":2011,"lang":"en","type":"preprint","venue":"Nature Precedings","topic":"Per- and polyfluoroalkyl substances research","field":"Environmental Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Okanagan College","funders":"Western Canada Research Grid; Compute Canada","keywords":"Chemistry; Isomerization; Perfluorooctanoic acid; Solvation; Basis set; Computational chemistry; Perturbation theory (quantum mechanics); Thermodynamics; Gas phase; Density functional theory; Physical chemistry; Ion; Organic chemistry; Catalysis","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":[0.0003708666,0.0003453731,0.0003832989,0.0008270173,0.0005038266,0.0003824523,0.0005003649,0.0004273168,0.004157448],"category_scores_gemma":[0.0006327773,0.0001450469,0.0004303923,0.0008425768,0.0003310813,0.0004339191,0.0003583886,0.0002631749,0.0002875921],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003921022,"about_ca_system_score_gemma":0.0003274057,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002451645,"about_ca_topic_score_gemma":0.002328536,"domain_scores_codex":[0.9998765,0.00002731534,0.000003898516,0.00001167017,0.00005396017,0.00002659753],"domain_scores_gemma":[0.9997802,0.0001293422,0.00001574819,0.00001855999,0.00004706584,0.000009104259],"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":[0.0004494689,0.0002273123,0.01107927,0.0005272303,0.00008190692,0.0011807,0.0003183327,0.7840639,0.1338871,0.03938443,0.0004804957,0.02831977],"study_design_scores_gemma":[0.00002774754,0.0003763043,0.004335698,0.00002782828,0.00003823967,0.000192056,0.0003577357,0.9315209,0.05588128,0.005798511,0.00142173,0.00002191882],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9756884,0.0005679544,0.01121001,0.0001038466,0.00000947581,0.00002227082,0.0001881099,0.00005745728,0.01215258],"genre_scores_gemma":[0.9965273,0.0002465417,0.002175902,0.000008653259,0.000002701777,0.00001822821,0.0001090159,0.00001153346,0.0009000949],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004157448,"threshold_uncertainty_score":0.01390809,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03496419444213138,"score_gpt":0.2881472640725198,"score_spread":0.2531830696303884,"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."}}