{"id":"W4249686977","doi":"10.1038/npre.2010.5021","title":"Gas phase bond dissociation enthalpies and enthalpies of isomerization/reaction for small hydrocarbon combustion related compounds between 300 and 1500 K: A comparison of Gaussian-4 (G4) theoretical values against experimental data","year":2010,"lang":"en","type":"preprint","venue":"Nature Precedings","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Okanagan College","funders":"Western Canada Research Grid","keywords":"Isomerization; Combustion; Chemistry; Dissociation (chemistry); Thermodynamics; Hydrocarbon; Gas phase; Gaussian; Physical chemistry; Atmospheric temperature range; Standard enthalpy of formation; Computational chemistry; Organic chemistry; Physics","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0003632078,0.0004067638,0.0003373496,0.0007794352,0.0002857074,0.0001944565,0.0008158141,0.0002229093,0.002535771],"category_scores_gemma":[0.0009136852,0.0001976061,0.0003292299,0.0009326294,0.0004117806,0.0004550185,0.0002442447,0.0004232099,0.0004792728],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006678648,"about_ca_system_score_gemma":0.0004133908,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002652608,"about_ca_topic_score_gemma":0.002621442,"domain_scores_codex":[0.9998633,0.00001385949,0.00000630175,0.00002551938,0.00007325367,0.00001773748],"domain_scores_gemma":[0.9997546,0.0001174304,0.00002948985,0.00003788724,0.00004975417,0.00001094206],"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":[0.00111935,0.0001465017,0.020631,0.001112747,0.000136453,0.0003310584,0.0005396724,0.3531798,0.5536042,0.02332019,0.00324207,0.04263698],"study_design_scores_gemma":[0.00004847284,0.0001890836,0.04749564,0.00002717068,0.00004057859,0.0002701609,0.0001370033,0.4576373,0.4814941,0.008220994,0.004335666,0.0001037807],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.976787,0.0006285339,0.01451166,0.00005140564,0.00001481416,0.0000213858,0.00387676,0.0003814226,0.003726936],"genre_scores_gemma":[0.9930697,0.0002775248,0.002955453,0.000006986327,0.000003333427,0.00002775426,0.002947555,0.00008856548,0.000623106],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002652608,"threshold_uncertainty_score":0.008482993,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01578687447163053,"score_gpt":0.313779439107104,"score_spread":0.2979925646354735,"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."}}