{"id":"W2004948909","doi":"10.1039/c3cp52548a","title":"Calculating and assigning rovibrational energy levels of (15N2O)2, (15N14NO)2, 14N2O–15N2O and 15N14NO–15N2O","year":2013,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Molecular Spectroscopy and Structure","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Rotational–vibrational spectroscopy; Isotopologue; Chemistry; Polar; Intermolecular force; Lanczos resampling; Wave function; Dimer; Rotational spectroscopy; Lanczos algorithm; Potential energy; Atomic physics; Potential energy surface; Rotational energy; Nitrous oxide; Basis set; Rotational transition; Molecular physics; Computational chemistry; Excited state; Physics; Molecule; Quantum mechanics","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"],"consensus_categories":[],"category_scores_codex":[0.00004835835,0.0005589462,0.0006970821,0.00001428321,0.0001474191,0.0001203076,0.0003151748,0.0003218996,0.0004013428],"category_scores_gemma":[0.0001244976,0.0005490683,0.0002175973,0.0001935362,0.0004664343,0.0003091295,0.0003166656,0.000646211,0.000004470767],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007258665,"about_ca_system_score_gemma":0.00007637742,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00006135841,"about_ca_topic_score_gemma":2.989729e-7,"domain_scores_codex":[0.9974983,0.00002125875,0.0005016353,0.0008245551,0.0005736736,0.0005805641],"domain_scores_gemma":[0.9984017,0.0002636067,0.0003045932,0.0004921135,0.0001622582,0.0003757142],"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":[0.00002172431,0.0001533373,0.0002350894,0.0004461257,0.0001010421,0.000004428983,0.0001685463,0.00003987775,0.99142,0.002734128,0.0001311275,0.004544602],"study_design_scores_gemma":[0.0006961055,0.00001488948,0.0001595967,0.00008574784,0.00007379139,0.00001836282,0.00006461702,0.01302824,0.9541153,0.0310963,0.00009687541,0.0005502079],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.982956,0.0001671586,0.002282444,0.0001534933,0.00002208949,0.00007328133,0.00009944301,0.0001041263,0.014142],"genre_scores_gemma":[0.9968131,0.000008788762,0.001577012,0.0001116412,0.0009985287,0.00004099757,0.0001297552,0.00006963609,0.0002505664],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03730471,"threshold_uncertainty_score":0.9996961,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007693223720187811,"score_gpt":0.2238060287856841,"score_spread":0.2161128050654962,"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."}}