{"id":"W2085564505","doi":"10.1016/j.cplett.2013.09.020","title":"New interpretation of proton and deuteron tunneling in 2′-methylacetophenone","year":2013,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"National Research Council Canada","funders":"","keywords":"Quantum tunnelling; Chemistry; Proton; Dissociation (chemistry); Deuterium; Enol; Solvent; Conformational isomerism; Kinetic isotope effect; Computational chemistry; Keto–enol tautomerism; Photochemistry; Physical chemistry; Molecule; Tautomer; Stereochemistry; Atomic physics; Physics; Organic chemistry; Nuclear physics; Condensed matter physics","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":[0.0002388804,0.00050721,0.0002479879,0.0005211239,0.0004859625,0.0005573828,0.0007681666,0.000632233,0.003325937],"category_scores_gemma":[0.0002946024,0.0001861936,0.0001954932,0.0003444868,0.001152956,0.001025085,0.0006244545,0.0006101194,0.0001779444],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003303429,"about_ca_system_score_gemma":0.000179764,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003735178,"about_ca_topic_score_gemma":0.0003062746,"domain_scores_codex":[0.9999304,0.000009433005,0.000002601874,0.00001399906,0.00001529534,0.0000282593],"domain_scores_gemma":[0.9998673,0.00006012798,0.00001711863,0.00002600724,0.00001018965,0.00001923118],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0008305114,0.0001053728,0.001899183,0.0005519119,0.00002118784,0.003611916,0.0008312785,0.00432932,0.6923099,0.277685,0.0008303578,0.01699408],"study_design_scores_gemma":[0.0002233231,0.0005762134,0.01215578,0.0001422113,0.00008435713,0.003426798,0.001955957,0.1499565,0.5730285,0.2476029,0.01067077,0.0001766608],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.936829,0.001529624,0.03568742,0.00132336,0.0004121461,0.00002996242,0.000170106,0.0002254477,0.02379305],"genre_scores_gemma":[0.9964452,0.0003676263,0.00159775,0.00008270799,0.00002112368,0.000007212677,0.00002783719,0.0000176431,0.001432882],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003325937,"threshold_uncertainty_score":0.0111264,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005724177731284529,"score_gpt":0.2243161861789806,"score_spread":0.2185920084476961,"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."}}