{"id":"W4319332864","doi":"10.1021/acs.inorgchem.2c04235","title":"Understanding the Coordination Chemistry of Am<sup>III</sup>/Cm<sup>III</sup> in the DOTA Cavity: Insights from Energetics and Electronic Structure Theory","year":2023,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Radioactive element chemistry and processing","field":"Chemistry","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"China Postdoctoral Science Foundation; Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China; Science and Engineering Research Board; Government of Canada; SRM Institute of Science and Technology","keywords":"Chemistry; Density functional theory; HOMO/LUMO; Ligand (biochemistry); Molecular orbital; DOTA; Coordination complex; Crystallography; Computational chemistry; Electronic structure; Actinide; Natural bond orbital; Bond length; Physical chemistry; Molecule; Metal; Chelation; Inorganic chemistry; Crystal structure; Organic chemistry","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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00052254,0.0006196797,0.0005579178,0.00004355459,0.0004963005,0.000198666,0.001100897,0.0006197917,0.0009585482],"category_scores_gemma":[0.0003052807,0.000482373,0.0001494142,0.0009219611,0.0005048055,0.0002406893,0.0002798535,0.001510623,0.000003299901],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000682822,"about_ca_system_score_gemma":0.0003725748,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00006812988,"about_ca_topic_score_gemma":0.00001326169,"domain_scores_codex":[0.9967232,0.00009741331,0.0007702252,0.000872893,0.000742646,0.0007936325],"domain_scores_gemma":[0.9972301,0.001064069,0.0004649517,0.0009985524,0.000111235,0.0001310836],"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":[0.0001221048,0.00008521061,0.0009599788,0.0006810356,0.0002456486,0.00003133994,0.007352897,0.0007664076,0.9884448,0.0003012271,0.0005713801,0.0004379911],"study_design_scores_gemma":[0.001656912,0.000009683223,0.00008473837,0.0002195047,0.0001871646,0.00007303589,0.02965695,0.004612784,0.942138,0.01984321,0.0009530856,0.0005649546],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9922083,0.001540716,0.0001464443,0.000552238,0.00002804129,0.000139008,0.00014237,0.0001410747,0.005101778],"genre_scores_gemma":[0.9972861,0.000301473,0.00001229363,0.0001124553,0.0005750742,0.00003048962,0.0005633553,0.00008051147,0.001038187],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0463068,"threshold_uncertainty_score":0.9999547,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01496188326531372,"score_gpt":0.2250924878963765,"score_spread":0.2101306046310628,"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."}}