{"id":"W2507540742","doi":"10.1016/j.cplett.2016.08.029","title":"Nitriles as directionally tolerant hydrogen bond acceptors: IR-UV ion depletion spectroscopy of benzenepropanenitrile and its hydrate clusters","year":2016,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":13,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Australian Research Council; La Trobe University; National Computational Infrastructure; University of Victoria","keywords":"Nitrile; Chemistry; Hydrate; Hydrogen bond; Lone pair; Molecule; Spectroscopy; Ion; Cluster (spacecraft); Crystallography; Photochemistry; Organic chemistry; Physics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"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":[0.0001705954,0.0001811163,0.0001240814,0.0001262052,0.0002047811,0.0002223434,0.0005259181,0.0002694874,0.001250221],"category_scores_gemma":[0.0001416875,0.0001190651,0.00006207091,0.0001000312,0.0003327686,0.0002466431,0.0002632908,0.0003863154,0.0001426395],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002106158,"about_ca_system_score_gemma":0.00007841097,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009304943,"about_ca_topic_score_gemma":0.001135633,"domain_scores_codex":[0.9999114,0.00001930889,0.000002258548,0.00002159883,0.00001865355,0.00002680763],"domain_scores_gemma":[0.9999352,0.00002184928,0.0000164451,0.000008368002,0.00000910567,0.000009079535],"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":[0.0002858943,0.00001824692,0.0004002739,0.00003812135,0.000008156193,0.00005011368,0.0001569555,0.0003823369,0.9967304,0.0005758614,0.0001466432,0.00120692],"study_design_scores_gemma":[0.00001690119,0.000130003,0.002212985,0.00000511305,0.000009599155,0.00004714293,0.0001045957,0.003070362,0.9932438,0.0001367713,0.001010988,0.00001175158],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9967686,0.0003045461,0.001318216,0.00005715591,0.00000481276,0.000004259838,0.00007499331,0.00002475199,0.001442598],"genre_scores_gemma":[0.998741,0.0001522172,0.0003322364,0.00001541913,0.00000207818,0.000005083321,0.00008640249,0.000006543942,0.0006591042],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001250221,"threshold_uncertainty_score":0.004182339,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007617365710599899,"score_gpt":0.2230662837367513,"score_spread":0.2154489180261514,"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."}}