Anharmonic kinetics of the cyclopentane reaction with hydroxyl radical
Bibliographic record
Abstract
for reaction energies and barrier heights. A quadratic-quartic function is adopted to describe the ring bending potential of cyclopentane, and the quartic anharmonicity in the bending mode is treated by a one-dimensional Schrödinger equation using both Wentzel-Kramers-Brillouin (WKB) and Fourier Grid Hamiltonian (FGH) methods. The torsional anharmonicity in the transition state is treated in turn by the free rotor approximation, the one-dimensional hindered rotor approximation, and the multi-structural torsional anharmonicity method. Rate constants of the title reaction are computed by canonical variational transition state theory including tunneling by the multi-dimensional small-curvature tunneling approximation (CVT/SCT). The final rate constants include the quasiharmonic, quadratic-quartic, and torsional anharmonicity. Our calculations are in excellent agreement with all the experimental data available at both combustion and atmospheric temperatures with a deviation of less than 30%.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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".