{"id":"W2021157171","doi":"10.1021/jp064181o","title":"A Topological Investigation of the Nonlinear Optical Compound:  Iodoform Octasulfur","year":2006,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"","keywords":"Iodoform; Multipole expansion; Acceptor; van der Waals force; Molecule; Charge (physics); Density functional theory; Chemical physics; Crystal (programming language); Electron density; Computational chemistry; Chemistry; Materials science; Crystallography; Topology (electrical circuits); Electron; Physics; Quantum mechanics; Organic chemistry","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":[0.00004001501,0.0001306226,0.00009706133,0.0003325557,0.0003065209,0.0002923428,0.0002193471,0.000141996,0.00195067],"category_scores_gemma":[0.0001808287,0.00006385002,0.00006688999,0.000188823,0.0005998022,0.0002571582,0.0001639897,0.0001309913,0.0001123882],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002976609,"about_ca_system_score_gemma":0.0002725909,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001078377,"about_ca_topic_score_gemma":0.001134701,"domain_scores_codex":[0.9999692,0.000004275832,0.000001003139,0.000004554413,0.00001288586,0.000008051165],"domain_scores_gemma":[0.9999367,0.00001826047,0.00001446215,0.000005964994,0.00001404836,0.00001061804],"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":[0.0003295884,0.00008347697,0.004713945,0.0003807258,0.00001648495,0.000642241,0.0002886072,0.008704736,0.9086177,0.053814,0.0008740444,0.02153455],"study_design_scores_gemma":[0.0001009415,0.001282491,0.01336196,0.00005232539,0.00005326316,0.002012261,0.0008656524,0.08358873,0.8664013,0.01105406,0.02117232,0.00005468066],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9870094,0.0002804192,0.002257148,0.00008140159,0.00001135962,0.00001331757,0.00007928119,0.00002332588,0.01024425],"genre_scores_gemma":[0.9969574,0.000172562,0.001873172,0.00001521204,0.000004041938,0.000006656393,0.0001497205,0.000005751308,0.0008155752],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00195067,"threshold_uncertainty_score":0.006525695,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008837952424572415,"score_gpt":0.2317086154690472,"score_spread":0.2228706630444748,"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."}}