{"id":"W2042117221","doi":"10.4028/www.scientific.net/amr.391-392.1368","title":"Optimized Structures and Theoretical <sup>1</sup>H-NMR Spectral Analysis of the Methylene Protons in Dibenzyl Sulfoxide","year":2011,"lang":"en","type":"article","venue":"Advanced materials research","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"","keywords":"Methylene; Solvent; Sulfoxide; Chemistry; Dimethyl sulfoxide; Proton NMR; Chemical shift; Density functional theory; Solvent effects; NMR spectra database; Bond length; Crystallography; Computational chemistry; Physical chemistry; Spectral line; Stereochemistry; Medicinal chemistry; Organic chemistry; Crystal structure; 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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.001412644,0.0002871774,0.0007663172,0.0002581702,0.0001665756,0.00007510265,0.0007271518,0.0002202219,0.005460122],"category_scores_gemma":[0.0005895215,0.0002051416,0.0001804371,0.0008206012,0.001006001,0.0001266505,0.0004864395,0.0004370106,0.000003846875],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009450562,"about_ca_system_score_gemma":0.00009324564,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001729584,"about_ca_topic_score_gemma":0.00008321676,"domain_scores_codex":[0.9964815,0.0006469456,0.0006606443,0.0006493093,0.0007599968,0.0008015483],"domain_scores_gemma":[0.9982519,0.0002281705,0.0001519257,0.001060674,0.0001524492,0.0001549251],"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":[0.001209795,0.0001210319,0.0005086316,0.000156497,0.0002583636,0.00002154043,0.0006187294,0.0002538932,0.9209473,0.07574866,0.000006657433,0.0001489618],"study_design_scores_gemma":[0.0009958337,0.00006630274,0.005613311,0.00005174848,0.0001317091,0.000004113416,0.0001184684,0.0002288111,0.9546748,0.03784052,0.00006729815,0.0002070986],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9936461,0.0002154271,0.0001581725,0.0001137502,0.00003344039,0.000607651,0.0001801907,0.00003313072,0.005012182],"genre_scores_gemma":[0.9925255,0.000202854,0.006760212,0.00001889704,0.00004600438,0.0002152282,0.00003016655,0.00003795172,0.0001631491],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03790814,"threshold_uncertainty_score":0.995449,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02734895020295951,"score_gpt":0.3386222538253653,"score_spread":0.3112733036224057,"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."}}