{"id":"W2043253447","doi":"10.1117/12.375375","title":"Spectroscopic exhibitions of large-amplitude motions in halogen-containing coordination systems","year":2000,"lang":"en","type":"article","venue":"Proceedings of SPIE, the International Society for Optical Engineering/Proceedings of SPIE","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Ministère de l'Économie, de l’Innovation et des Exportations du Québec","keywords":"Intramolecular force; Molecule; Chemistry; Ab initio quantum chemistry methods; Amplitude; Halogen; Bond length; Crystallography; Atomic physics; Bond-dissociation energy; Ab initio; Computational chemistry; Physics; Stereochemistry; Quantum mechanics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0003690899,0.000275479,0.0004470695,0.000110918,0.00008679021,0.00007545665,0.000609624,0.0002398176,0.0001792856],"category_scores_gemma":[0.0002579077,0.0002567386,0.0004487183,0.0003277975,0.000137434,0.0003144497,0.00006578881,0.0003816755,0.000001334989],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002249533,"about_ca_system_score_gemma":0.00003982411,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003302185,"about_ca_topic_score_gemma":9.278433e-7,"domain_scores_codex":[0.9979068,2.279278e-8,0.0007902918,0.0003591575,0.0005380646,0.0004056591],"domain_scores_gemma":[0.9986882,0.00006907696,0.0003272189,0.00007614167,0.0007527756,0.00008654987],"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":[0.00004133104,0.000111767,0.0006688348,0.0004511479,0.0001559523,1.580078e-7,0.0001767694,0.0002704664,0.5735204,0.4243518,0.0001951104,0.00005627559],"study_design_scores_gemma":[0.004654787,0.0005212083,0.005823326,0.001965199,0.000363023,0.00005951199,0.004426878,0.0648158,0.9042099,0.008521413,0.003671938,0.0009670832],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9879355,0.0002258098,0.00008123116,0.0006546783,0.00009880609,0.0003013564,0.0001282351,0.00005672837,0.0105176],"genre_scores_gemma":[0.9833156,0.00008082942,0.01573337,0.00002661569,0.0002282601,0.0001251759,0.00002915565,0.00004234614,0.000418662],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4158304,"threshold_uncertainty_score":0.9999885,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007473422968238792,"score_gpt":0.2340989581708445,"score_spread":0.2266255352026057,"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."}}