{"id":"W1986088633","doi":"10.1139/v00-065","title":"An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH<sub>3</sub>-CH<sub>2</sub>-NH-C(=NH)NH<sub>2</sub>] and protonated [CH<sub>3</sub>-CH<sub>2</sub>-NH-C(NH<sub>2</sub>)<sub>2</sub>] forms","year":2000,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"National Cancer Institute; Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Ab initio; Protonation; Computational chemistry; Crystallography; Ab initio quantum chemistry methods; Guanidine; Lone pair; Ion; Side chain; Stereochemistry; Molecule; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","sts","scholarly_communication","research_integrity"],"consensus_categories":["metaepi_narrow","research_integrity"],"category_scores_codex":[0.003136457,0.004320776,0.004144321,0.00255321,0.002818051,0.001605185,0.003826444,0.003117721,0.0002966557],"category_scores_gemma":[0.001283745,0.004494317,0.002582773,0.004119639,0.002181887,0.004054628,0.0005120783,0.009091812,0.0002221315],"about_ca_system_candidate":true,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.003215708,"about_ca_system_score_gemma":0.006445506,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004020688,"about_ca_topic_score_gemma":0.0116161,"domain_scores_codex":[0.9795801,0.001001652,0.007182265,0.003490668,0.003442637,0.005302661],"domain_scores_gemma":[0.9814932,0.001212195,0.004591374,0.004043732,0.003056999,0.00560249],"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":[0.001540148,0.002227282,0.001181482,0.001399398,0.002098372,0.002309703,0.005361987,0.001537056,0.9678981,0.00009616176,0.004377975,0.009972289],"study_design_scores_gemma":[0.008706488,0.00116602,0.001807053,0.002820607,0.001285161,0.002604869,0.01108765,0.0005394639,0.9628643,0.0006223988,0.002170145,0.004325891],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.986038,0.001709834,0.00009836851,0.001140095,0.001114654,0.003990485,0.002567257,0.0005285027,0.002812793],"genre_scores_gemma":[0.9897206,0.003031688,0.00003774455,0.001555484,0.001592798,0.001493982,0.001585392,0.0009458716,0.00003645863],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01121403,"threshold_uncertainty_score":0.9994313,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01477567973841196,"score_gpt":0.2301174175984997,"score_spread":0.2153417378600878,"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."}}