Theoretical Prediction on the Synthesis Reaction Pathway of N<sub>6</sub> (<i>C</i><sub>2</sub><i><sub>h</sub></i>)
Bibliographic record
Abstract
The relevant part of the potential energy surface (PES) of reaction leading to N 6 ( C 2 h ) synthesized from HN 3 and N 3 F was investigated. The structures involved on the PES of N 6 were optimized by hybrid density functional theory method. Relative energies were also calculated using coupled cluster single and doubles (CCSD) theory. The barrier height of the synthesis reaction pathway was predicted to be 27.0 kcal/mol at the level of CCSD/6-311++G**//B3LYP/6-311++G**. Because of the sizable barrier and exothermicity, the experimental synthesis of this compound is challenging, but perhaps feasible. The electron densities of these molecules on the PES were calculated, and the results agree with those of natural bond orbital (NBO) analysis. The calculation results provide the theoretical foundation of a suggestion for the experimental synthesis of N 6 as a high energy density material.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.006 | 0.001 |
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".