{"id":"W2045755401","doi":"10.1002/qua.21475","title":"Generalized electronic diabatic approach to structural similarity in two‐dimensional potential energy surfaces of various topologies","year":2007,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"Laurentian University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Diabatic; Potential energy; Potential energy surface; Chemistry; Isomerization; Surface hopping; Superposition principle; Quantum; Electronic structure; Statistical physics; Physics; Computational chemistry; Chemical physics; Quantum mechanics; Ab initio; Adiabatic process","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00029583,0.000173326,0.0003485658,0.00007464721,0.00003709605,0.00002307506,0.0004245533,0.00004524594,0.0001550738],"category_scores_gemma":[0.00004144579,0.0001479242,0.0001783923,0.0001193083,0.00009307106,0.00009492807,0.000115107,0.0002914587,4.743864e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001362162,"about_ca_system_score_gemma":0.0001078759,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000462382,"about_ca_topic_score_gemma":0.000006301244,"domain_scores_codex":[0.9983474,0.00002239732,0.0006545222,0.0001746402,0.0004803282,0.0003206909],"domain_scores_gemma":[0.9990588,0.000114658,0.0003774733,0.00009263154,0.0002722306,0.00008424174],"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":[0.001089586,0.0005096123,0.02788453,0.00002612219,0.0008407788,0.00004410816,0.0002849223,0.02686503,0.8950095,0.04612577,0.0003167196,0.00100333],"study_design_scores_gemma":[0.002179921,0.0000823984,0.006215611,0.0000609389,0.00004937206,0.00006790917,0.0003917417,0.008675679,0.914766,0.06705042,0.0001484316,0.0003115789],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9917561,0.0002421591,0.00656418,0.0002188866,0.0002724429,0.00003243259,0.00002341818,0.000006021395,0.0008844064],"genre_scores_gemma":[0.9981762,0.000006050409,0.001256007,0.00005287656,0.0004392923,0.000001827132,0.00002274626,0.000009808559,0.00003524236],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02166892,"threshold_uncertainty_score":0.6032174,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008557108970155004,"score_gpt":0.2902094992182835,"score_spread":0.2816523902481285,"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."}}