{"id":"W2014172009","doi":"10.1063/1.4867792","title":"Computational study of the rovibrational spectrum of CO2–CS2","year":2014,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":36,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Space Agency; National Science Foundation","keywords":"Rotational–vibrational spectroscopy; Potential energy surface; Hamiltonian (control theory); Maxima and minima; Water dimer; Potential energy; Chemistry; Coupled cluster; Intermolecular force; Wave function; Excited state; Basis set; Atomic physics; Physics; Quantum mechanics; Computational chemistry; Molecule; Mathematics; Density functional theory","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":[0.0001417643,0.00008585669,0.0002039928,0.000007427504,0.00003645143,0.000005946043,0.0004120218,0.00003795481,0.00007784137],"category_scores_gemma":[0.00005174771,0.00004743183,0.0001262006,0.00008800486,0.0001146991,0.00003708878,0.00005771868,0.0003207983,4.372538e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001817674,"about_ca_system_score_gemma":0.00005511297,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000032813,"about_ca_topic_score_gemma":3.75305e-7,"domain_scores_codex":[0.9989527,0.00004843738,0.0003545091,0.00005344646,0.0005092403,0.00008159773],"domain_scores_gemma":[0.9989721,0.0001728574,0.0005193331,0.0001945131,0.0001119936,0.00002918516],"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":[0.0001475725,0.0003274308,0.001006622,0.00003486812,0.0001330089,4.496733e-7,0.0006349111,0.01335963,0.9776498,0.006264637,0.0003103924,0.000130691],"study_design_scores_gemma":[0.0006718205,0.00007514063,0.0006777825,0.00002640127,0.00008438677,0.00001927313,0.00009766166,0.00199316,0.9121581,0.08411247,0.00003046282,0.00005330289],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9958565,0.0000198531,0.00250665,0.0002733231,0.00004320463,0.00003132969,0.000005546785,0.000002205713,0.00126136],"genre_scores_gemma":[0.9993924,9.461915e-7,0.0002211833,0.00004770652,0.0003139545,2.369779e-7,0.000001641387,0.000007580613,0.0000143818],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.07784783,"threshold_uncertainty_score":0.1934214,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005153541357535169,"score_gpt":0.2268362021416657,"score_spread":0.2216826607841305,"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."}}