{"id":"W1984802922","doi":"10.1002/aic.10344","title":"Comparison of ab initio and group additive ideal gas heat capacities","year":2004,"lang":"en","type":"article","venue":"AIChE Journal","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Killam Trusts","keywords":"Ab initio; Heat capacity; Additive function; Chemistry; Thermodynamics; Ideal gas; Computational chemistry; Molecule; Standard enthalpy of formation; Basis set; Ideal (ethics); Ab initio quantum chemistry methods; Physical chemistry; Density functional theory; Physics; Mathematics; Organic chemistry","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":[0.00005265733,0.0001184728,0.000221126,0.00002673852,0.00008069276,0.00002893565,0.00009898626,0.0001109951,0.0002505369],"category_scores_gemma":[0.00003271981,0.0001042879,0.00008157501,0.00003858048,0.0001669742,0.00005131412,0.00003861693,0.0004451808,0.000001026134],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006453334,"about_ca_system_score_gemma":0.00003336894,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003599569,"about_ca_topic_score_gemma":0.0000124829,"domain_scores_codex":[0.9992964,0.00000923698,0.0002425475,0.0001050411,0.0001806234,0.0001661786],"domain_scores_gemma":[0.999598,0.00003309629,0.00009994297,0.00009584794,0.0000615101,0.0001115918],"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":[0.00005479396,0.00006101004,0.000702787,0.00005117641,0.0001037816,0.00003773502,0.001378137,0.00005279321,0.9912032,0.002716227,0.0002606384,0.003377743],"study_design_scores_gemma":[0.002454234,0.0001213005,0.001367921,0.0003068087,0.00009909918,0.001117356,0.003393558,0.0002861279,0.9302472,0.05739728,0.002847577,0.0003615707],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9908324,0.0007455812,0.0003897554,0.0001261047,0.00004975609,0.00001680831,0.00005064732,0.00001048234,0.00777848],"genre_scores_gemma":[0.9987737,0.0002038972,0.0007069002,0.000090069,0.0001692657,0.000001163885,0.00002200931,0.00001491097,0.00001811088],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06095601,"threshold_uncertainty_score":0.4252737,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01127398949561881,"score_gpt":0.2629697922987255,"score_spread":0.2516958028031067,"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."}}