A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. II. Thermochemical and kinetic benchmarks
Bibliographic record
Abstract
In a previous work [J. Chem. Phys. 127, 124108 (2007)] we introduced an exact-exchange-based density-functional methodology incorporating dynamical, nondynamical, and dispersion correlations, called DF07. In this work, the performance of the DF07 method is assessed on a variety of thermochemical and kinetic benchmark data including ionization potentials, electron affinities, proton affinities, isomerization energies, bond dissociation enthalpies, and barrier heights of radical reactions. DF07 gives uniform accuracy over all our benchmark data without any refitting of parameters. The importance of the exact-exchange character of DF07 is highlighted through comparison with a three-parameter hybrid meta-generalized-gradient-approximation functional.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".