{"id":"W2588650307","doi":"10.1007/s00894-017-3238-7","title":"Photodissociation of FONO: an excited state nonadiabatic dynamics study","year":2017,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Atmospheric Ozone and Climate","field":"Earth and Planetary Sciences","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Waterloo","funders":"King Abdulaziz University","keywords":"Excited state; Chemistry; Photodissociation; Potential energy surface; Potential energy; Dissociation (chemistry); Coupled cluster; Dihedral angle; Atomic physics; Ab initio; Configuration interaction; Surface hopping; Density functional theory; Ground state; Excitation; Multireference configuration interaction; Ab initio quantum chemistry methods; Molecular dynamics; Molecular physics; Computational chemistry; Physics; Molecule; Photochemistry; Physical chemistry; Quantum mechanics","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":[0.0003338869,0.0002529465,0.0003672491,0.0003271839,0.0006010912,0.000492314,0.0005886829,0.0004701877,0.00372217],"category_scores_gemma":[0.0005778216,0.0002129355,0.0003220171,0.0003844428,0.0004706566,0.0009959518,0.0004389734,0.000624517,0.0001700829],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007459497,"about_ca_system_score_gemma":0.0004014228,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004262882,"about_ca_topic_score_gemma":0.003348695,"domain_scores_codex":[0.9999249,0.000007263116,0.000002207102,0.00002518493,0.00001201329,0.00002829688],"domain_scores_gemma":[0.9997677,0.0001061046,0.00004135139,0.00003511911,0.00002775365,0.00002189834],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.002117805,0.001522715,0.02891484,0.0007503577,0.0002999624,0.002370967,0.002004799,0.1048424,0.748682,0.07366631,0.002850863,0.03197686],"study_design_scores_gemma":[0.0004384556,0.001234958,0.05014797,0.00007485669,0.0001875401,0.0006005393,0.0009012497,0.6373038,0.2890411,0.01314562,0.006779406,0.0001445778],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9927125,0.0002232642,0.00261268,0.0001455256,0.00002017935,0.00002383173,0.00009786237,0.00003271841,0.004131439],"genre_scores_gemma":[0.9980814,0.0001561544,0.0005598211,0.00002867533,0.000005243335,0.0000111046,0.00008186982,0.00001273228,0.001063002],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004262882,"threshold_uncertainty_score":0.01245189,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01824372019485012,"score_gpt":0.2571289665543025,"score_spread":0.2388852463594524,"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."}}