{"id":"W2145515612","doi":"10.1139/v11-105","title":"Intra- and inter-molecular interactions in salicylic acid — Theoretical calculations of <sup>17</sup>O and <sup>1</sup>H chemical shielding tensors and QTAIM analysis","year":2011,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Atoms in molecules; Molecule; Anisotropy; Computational chemistry; Chemical shift; Density functional theory; Hydrogen bond; Electromagnetic shielding; Crystallography; Isotropy; Covalent bond; Physical chemistry; Organic chemistry; Physics; Quantum mechanics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000387358,0.0003831723,0.0005437087,0.0006055263,0.0006034775,0.0002528341,0.0008532396,0.0006691904,0.00258697],"category_scores_gemma":[0.0005004942,0.0002487354,0.0004224537,0.0006408548,0.0004565272,0.0003908816,0.0003384868,0.0003769984,0.0003261714],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006186306,"about_ca_system_score_gemma":0.0008430869,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005012058,"about_ca_topic_score_gemma":0.00585352,"domain_scores_codex":[0.9998599,0.00003311583,0.000004941654,0.000009157687,0.00006321493,0.00002966016],"domain_scores_gemma":[0.9997404,0.0001134345,0.00003268534,0.00002763715,0.00005688683,0.00002902028],"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":[0.0002484592,0.0001179845,0.00345718,0.0004645,0.00004968705,0.0005017798,0.0001589429,0.9185631,0.04362512,0.01986876,0.0006432816,0.01230114],"study_design_scores_gemma":[0.00002510483,0.00008344121,0.001505972,0.00001431477,0.00001478361,0.00003064491,0.00006986284,0.9902789,0.00523014,0.002292624,0.0004438225,0.00001032476],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9532021,0.0009375861,0.0301393,0.0002661725,0.00003593096,0.00005900221,0.0003026538,0.0001273342,0.01493],"genre_scores_gemma":[0.9932372,0.0002912195,0.005624906,0.00004117424,0.000009967626,0.00004990938,0.0001244122,0.00002485839,0.0005963612],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005012058,"threshold_uncertainty_score":0.009965777,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01147776003603404,"score_gpt":0.2536073779449677,"score_spread":0.2421296179089337,"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."}}