{"id":"W3125217478","doi":"10.1002/poc.4192","title":"Comparative studies of the noncovalent interactions in the single‐crystal packing of pyrene, pyrene‐4,5‐dione, and pyrene‐4,5,9,10‐tetraone","year":2021,"lang":"en","type":"article","venue":"Journal of Physical Organic Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada; Memorial University of Newfoundland; Canada Foundation for Innovation","keywords":"Pyrene; Chemistry; Supramolecular chemistry; Non-covalent interactions; Density functional theory; Crystal (programming language); Crystal engineering; Molecular orbital; Computational chemistry; Crystallography; Crystal structure; Molecule; Organic chemistry; Hydrogen bond","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001349287,0.0001974055,0.000544399,0.0000364589,0.00009185482,0.00002798389,0.0003048052,0.000055599,0.0002887092],"category_scores_gemma":[0.0003066228,0.000131665,0.0004234939,0.0004428695,0.0003180064,0.0001193325,0.0001559489,0.0006320528,3.207163e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009614617,"about_ca_system_score_gemma":0.0001513036,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006225104,"about_ca_topic_score_gemma":0.00004670829,"domain_scores_codex":[0.998519,0.00006203133,0.0006524454,0.0001827788,0.0004172581,0.0001664716],"domain_scores_gemma":[0.9978694,0.0005672681,0.000713277,0.0003320386,0.0004614554,0.00005652561],"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":[0.00005883291,0.001020191,0.0003186929,0.0002446148,0.0004129228,0.00002652884,0.003106469,0.00006949498,0.9943032,0.00002916528,0.0002236778,0.000186183],"study_design_scores_gemma":[0.0006690688,0.00004327723,0.0006938051,0.0005444111,0.0002280059,0.0003044039,0.01445666,0.00004543659,0.9815369,0.0002764443,0.001078416,0.0001231904],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9958204,0.001100883,0.00004179393,0.0003765223,0.00009429332,0.00003568931,0.0000347108,0.000004900987,0.002490824],"genre_scores_gemma":[0.9993865,0.0000841599,0.00004873926,0.00002401939,0.000236133,0.000002799946,0.000005391074,0.00001375711,0.0001985241],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01276635,"threshold_uncertainty_score":0.5369141,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03727577064401244,"score_gpt":0.3154051797766102,"score_spread":0.2781294091325978,"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."}}