{"id":"W1861683111","doi":"10.1139/v11-131","title":"Density functional theory calculations for the interaction of Li<sup>+</sup> cations and PF<sub>6</sub><sup>–</sup> anions with nonaqueous electrolytes","year":2011,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Battery Materials and Technologies","field":"Engineering","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Ethylene carbonate; Inorganic chemistry; Propylene carbonate; Electrolyte; Density functional theory; Dimethyl carbonate; Lithium (medication); Diethyl carbonate; Anode; Solvent; Carbonate; Hexafluorophosphate; Cathode; Ion; Physical chemistry; Computational chemistry; Organic chemistry; Methanol; Ionic liquid; Electrode","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0009893511,0.001034049,0.001866983,0.001385535,0.001913741,0.0008976302,0.002485257,0.002159019,0.01029531],"category_scores_gemma":[0.001392574,0.0004604185,0.001339664,0.001833971,0.0006899117,0.0007718531,0.0006757884,0.001262666,0.001124825],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002341517,"about_ca_system_score_gemma":0.002480497,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02228756,"about_ca_topic_score_gemma":0.02687933,"domain_scores_codex":[0.9994363,0.0001637815,0.00001542386,0.00002148222,0.0002001116,0.0001629113],"domain_scores_gemma":[0.9988588,0.0005909709,0.00005178453,0.00008551026,0.0003257945,0.00008712481],"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":[0.0006652731,0.000357831,0.001950208,0.001187931,0.0001962408,0.0008044892,0.0002447054,0.8927402,0.005803431,0.06906196,0.0106349,0.01635283],"study_design_scores_gemma":[0.0001189186,0.00007652553,0.0009565715,0.00003805303,0.00002608701,0.00003457387,0.0001014559,0.991677,0.0008974476,0.005059935,0.0009916405,0.00002172185],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8652529,0.003107824,0.05624845,0.001956414,0.0004522151,0.0003296194,0.004097624,0.0009759283,0.06757905],"genre_scores_gemma":[0.9638984,0.001104575,0.02345117,0.0005376408,0.00009664017,0.0007352639,0.003290717,0.0002175877,0.006668048],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02228756,"threshold_uncertainty_score":0.04431564,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01032688974217507,"score_gpt":0.180175164215361,"score_spread":0.1698482744731859,"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."}}