{"id":"W2052327972","doi":"10.1016/j.jinorgbio.2014.01.001","title":"MCD spectroscopy and TD-DFT calculations of low symmetry subnaphthalocyanine analogs","year":2014,"lang":"en","type":"article","venue":"Journal of Inorganic Biochemistry","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":15,"is_retracted":false,"has_abstract":false,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada; Ministry of Education, Culture, Sports, Science and Technology; RTI Surgical","keywords":"Chemistry; Magnetic circular dichroism; Spectroscopy; Density functional theory; Symmetry (geometry); Circular dichroism; Crystallography; Time-dependent density functional theory; Phthalocyanine; Computational chemistry; Molecular physics; Spectral line; Quantum mechanics; Physics; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002023111,0.0003905326,0.0007952879,0.0004532501,0.0007206835,0.0007051976,0.001172556,0.001030792,0.00911154],"category_scores_gemma":[0.0006299828,0.0002954733,0.0003486646,0.0005147544,0.0005060459,0.0004849727,0.0003929076,0.001082606,0.0004078242],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001136238,"about_ca_system_score_gemma":0.0006966083,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006418221,"about_ca_topic_score_gemma":0.008046323,"domain_scores_codex":[0.9998584,0.00002662328,0.000005356336,0.00001830575,0.00004679783,0.00004450039],"domain_scores_gemma":[0.9996797,0.0001433126,0.00002558338,0.00003722123,0.00007937757,0.00003482587],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.002152473,0.0007900234,0.005736826,0.002523111,0.000206747,0.002715137,0.0007206002,0.6883283,0.1230344,0.1278892,0.01708162,0.02882152],"study_design_scores_gemma":[0.0002059518,0.0002297364,0.002207477,0.00003797414,0.00003208218,0.00008581886,0.0002468899,0.9788232,0.01069088,0.005541245,0.001873621,0.00002512304],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9639022,0.0007006945,0.004721351,0.0007561782,0.0001079204,0.00005917912,0.0007640576,0.0002206268,0.02876782],"genre_scores_gemma":[0.9951394,0.0001449347,0.002601176,0.0001240596,0.00001559767,0.00004833225,0.0002959927,0.00004328242,0.001587265],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00911154,"threshold_uncertainty_score":0.03048116,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00506851244439668,"score_gpt":0.2247122683623373,"score_spread":0.2196437559179406,"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."}}