{"id":"W1977320650","doi":"10.1021/jp0106348","title":"Coming to Grips with N−H···N Bonds. 1. Distance Relationships and Electron Density at the Bond Critical Point","year":2001,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":103,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"","keywords":"Hydrogen bond; Chemistry; Ab initio; Electron density; Covalent bond; Crystallography; Electronic correlation; Bond length; Computational chemistry; Mathematics; Electron; Molecule; Physics; Quantum mechanics; Crystal structure","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":[0.0001636097,0.0001605344,0.0002359623,0.00000488526,0.000407229,0.00002375992,0.0001857269,0.00001657387,0.0000104182],"category_scores_gemma":[0.0000636617,0.0000854772,0.00006724354,0.0001363946,0.000295189,0.000110039,0.0001268893,0.0006012213,0.000004280139],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000661092,"about_ca_system_score_gemma":0.00002015198,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004754119,"about_ca_topic_score_gemma":0.00000210661,"domain_scores_codex":[0.9991494,0.00003523843,0.0001992568,0.0001253741,0.0002408993,0.0002498757],"domain_scores_gemma":[0.9985942,0.0007899705,0.0001486151,0.0002100746,0.0001323864,0.0001247726],"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":[0.001376085,0.0005152721,0.005633567,0.00005763931,0.0003260524,0.000016433,0.002888769,0.005041469,0.9676688,0.01122045,0.004525973,0.000729495],"study_design_scores_gemma":[0.0009632097,0.0002415835,0.002015573,0.0001715232,0.0003852622,0.0001350056,0.001937898,0.0004001346,0.7820411,0.2083792,0.002862904,0.0004665782],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9851913,0.00009700657,0.007988545,0.003384541,0.000005209638,0.0000642128,0.000005947361,0.000006656474,0.003256613],"genre_scores_gemma":[0.9990053,0.000003200718,0.0001121598,0.00007399828,0.0005490534,0.000003664205,0.000001429482,0.00001394694,0.0002372848],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1971587,"threshold_uncertainty_score":0.3485659,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01005428898940103,"score_gpt":0.258821082891656,"score_spread":0.2487667939022549,"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."}}