The influence of monomolecular water and bimolecular water on BrO + CH<sub>2</sub>O reaction
Bibliographic record
Abstract
The catalytic influence of water molecules on BrO + CH2O reaction was discussed through the investigation of mechanism and kinetics. The potential energy surfaces and dynamic properties of the BrO + CH2O reaction were investigated at the CCSD(T)/aug-cc-pVTZ//B3LYP/cc-pVTZ level. The reaction generates four different products, respectively, through four pathways without water and nine pathways with water. The results have shown that the generation of HCO + HOBr occupied the entire reaction without water. The rate constants were obtained by employing the KisThelP program based on the Transition State Theory with Wigner tunneling correction. This rate constants of the naked reaction are lower than that in the presence of monomolecular water and are higher than that in the presence of bimolecular water. The current calculations indicated that monomolecular water could accelerate the BrO + CH2O reaction, while bimolecular water could not accelerate the BrO + CH2O reaction. The effective rate constants (in the presence of monomolecular water and bimolecular water) are much lower than that of the naked reaction.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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 source (direct Gemma or distilled Codex), 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".