A Computational Study of the Kinetics of the NO<sub>3</sub>Hydrogen-Abstraction Reaction from a Series of Aldehydes (XCHO: X = F, Cl, H, CH<sub>3</sub>)
Bibliographic record
Abstract
In the present study, ab initio methods are used to study the NO 3 hydrogen-abstraction reaction from a series of aldehydes: FCHO, ClCHO, HCHO, and CH 3 CHO. MP2 and BH&HLYP optimizations were carried out, followed by CCSD(T) single point calculations, using the 6-311G(d,p) basis set. Classical transition state theory (TST) is applied for the calculation of the rate constants, and tunneling corrections are considered assuming an unsymmetrical Eckart barrier. The experimental results (activation energy for the CH 3 CHO reaction and rate constants for the reaction of NO 3 with HCHO and CH 3 CHO) are well reproduced at the CCSD(T)//BH&HLYP level of theory with some corrections. The same level was chosen to predict the remaining unknown kinetic parameters. At this level of calculation the reactions studied were assumed to be elementary.
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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 | 0.000 |
| 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".