{"id":"W2802569945","doi":"10.1039/c8cp00513c","title":"Accurate prediction of the structure and vibrational spectra of ionic liquid clusters with the generalized energy-based fragmentation approach: critical role of ion-pair-based fragmentation","year":2018,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Ionic liquids properties and applications","field":"Chemical Engineering","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"Ministry of Education and Child Care","funders":"National Natural Science Foundation of China","keywords":"Fragmentation (computing); Ion; Ionic bonding; Chemical physics; Spectral line; Ionic liquid; Chemistry; Computational chemistry; Atomic physics; Molecular physics; Physics; Computer science; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0004714572,0.0006495035,0.0004933898,0.0004454842,0.0005371491,0.0004077662,0.001231452,0.0008723197,0.001088763],"category_scores_gemma":[0.0009860928,0.0002503399,0.0004911146,0.0005556809,0.0005075887,0.001118998,0.0006854839,0.0007036157,0.0001715305],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006562599,"about_ca_system_score_gemma":0.0008755424,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005238641,"about_ca_topic_score_gemma":0.003378332,"domain_scores_codex":[0.9998728,0.00003568714,0.00000602171,0.00001313828,0.00004839414,0.0000239142],"domain_scores_gemma":[0.9997597,0.0001010488,0.00002263137,0.0000417892,0.00005579618,0.00001904446],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0000523258,0.00002422498,0.0009736051,0.0001142639,0.00002175683,0.0001309368,0.0000855252,0.9543685,0.009898,0.0246388,0.0005053526,0.009186739],"study_design_scores_gemma":[0.000004588883,0.000005936497,0.0001103192,0.00000316734,0.000001557271,0.000006689138,0.000007365655,0.9967249,0.0007132933,0.002322301,0.00009621951,0.000003767537],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4918459,0.001111827,0.4925104,0.0005542678,0.00006720849,0.0000950207,0.0003570629,0.0006550797,0.01280318],"genre_scores_gemma":[0.9186929,0.0004815853,0.07908468,0.0001091367,0.00001479594,0.0001293408,0.0002948718,0.0001319659,0.001060703],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005238641,"threshold_uncertainty_score":0.01041633,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008230483283773038,"score_gpt":0.2153233434483433,"score_spread":0.2070928601645702,"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."}}