{"id":"W2901576196","doi":"10.1039/c8ce00908b","title":"Conformational and structural stability of the single molecule and hydrogen bonded clusters of para aminobenzoic acid in the gas and solution phases","year":2018,"lang":"en","type":"article","venue":"CrystEngComm","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"Centre for Drug Research and Development","funders":"Engineering and Physical Sciences Research Council; Universität Regensburg; University of Leeds; University of Manchester","keywords":"Hydrogen bond; Ab initio; Molecule; Chemistry; Cluster (spacecraft); Hydrogen; Structural stability; Crystallography; Ab initio quantum chemistry methods; Computational chemistry; 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":[0.0000712618,0.0001379592,0.0001302845,0.0002435791,0.0002747563,0.0001946655,0.0002488239,0.0001843084,0.003270105],"category_scores_gemma":[0.0001895099,0.0001264772,0.0000839998,0.0002354564,0.0003924929,0.0002064447,0.0001113731,0.0002563559,0.0002147036],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003313627,"about_ca_system_score_gemma":0.0002322898,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003623682,"about_ca_topic_score_gemma":0.002319999,"domain_scores_codex":[0.9999707,0.000003098075,7.441787e-7,0.000007677234,0.000008690185,0.000009104951],"domain_scores_gemma":[0.9999255,0.00003016501,0.00001507548,0.000005604204,0.00001051793,0.00001318165],"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":[0.001615138,0.0001380294,0.007519634,0.0001918715,0.00007207433,0.0002147939,0.0003496523,0.08307485,0.8823931,0.01058456,0.001042124,0.01280418],"study_design_scores_gemma":[0.0001857811,0.0009070503,0.04794824,0.00002896759,0.00005876433,0.0002179556,0.0006893046,0.4205938,0.5206401,0.005930042,0.002707069,0.00009284625],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9984491,0.000153797,0.0005058683,0.00002503787,0.000002767865,0.000001637643,0.00008297459,0.00001692542,0.0007620435],"genre_scores_gemma":[0.9990453,0.00008665108,0.0003081337,0.000005825975,0.00000157775,0.000004804526,0.0001941765,0.000007546048,0.0003460234],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003623682,"threshold_uncertainty_score":0.01093966,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01936302738858682,"score_gpt":0.2504374306058299,"score_spread":0.2310744032172431,"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."}}