{"id":"W2026389309","doi":"10.1021/jp0735280","title":"Atomic Partitioning of the Dissociation Energy of the P−O(H) Bond in Hydrogen Phosphate Anion (HPO<sub>4</sub><sup>2-</sup>):  Disentangling the Effect of Mg<sup>2+</sup>","year":2007,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":46,"is_retracted":false,"has_abstract":true,"ca_institutions":"Mount Saint Vincent University; Dalhousie University","funders":"","keywords":"Chemistry; Bond-dissociation energy; Dissociation (chemistry); Density functional theory; Magnesium; Atoms in molecules; Molecule; Computational chemistry; Ion; Bond energy; Hydrogen bond; Ab initio; Bond length; Crystallography; Physical 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001145673,0.000290236,0.0005485975,0.00002091754,0.0001490543,0.00001650215,0.0008573735,0.0001736574,0.0000311366],"category_scores_gemma":[0.0006073196,0.000151071,0.0006347415,0.0004579212,0.0002923545,0.0001283616,0.0002184168,0.0008022939,0.000001071478],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002942797,"about_ca_system_score_gemma":0.00008242249,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002731536,"about_ca_topic_score_gemma":0.000002735944,"domain_scores_codex":[0.9974121,0.0001443857,0.0009558361,0.0001929589,0.0009339272,0.0003607476],"domain_scores_gemma":[0.9961752,0.001447831,0.001545416,0.0005795768,0.0001536762,0.00009825264],"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":[0.0003844618,0.0001885948,0.001097935,0.0001797045,0.0001316877,0.000001979825,0.0009270014,0.01068785,0.9855412,0.0000812943,0.00004111635,0.0007371482],"study_design_scores_gemma":[0.0009998064,0.00004269506,0.0001669204,0.0005333475,0.0002688507,0.00002976755,0.0006750026,0.01374062,0.9817235,0.00165,0.0000315411,0.000137935],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9989091,0.0001724124,0.00007938448,0.0001872017,0.00002565452,0.00009974313,0.00002465213,0.0000105583,0.0004913075],"genre_scores_gemma":[0.9994396,0.00003890669,0.000004633417,0.00002695441,0.0004058117,0.000005407365,0.00000691149,0.00003546677,0.00003632603],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003817714,"threshold_uncertainty_score":0.6160498,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004068338734843753,"score_gpt":0.2167443308683257,"score_spread":0.212675992133482,"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."}}