Gas phase enthalpies of formation for potential nitro-substituted borazine high energy materials: A G4MP2 and G4 theoretical study
Bibliographic record
Abstract
Abstract Gas phase (298.15 K, 1 atm) enthalpies of formation ([DELTA]~f~H~(g)~) were calculated at the G4MP2 and G4 levels of theory using the atomization energy approach for various nitro-substituted borazines proposed as high energy materials (HEMs). Modest general agreement was obtained between the G4MP2/G4 atomization energy [DELTA]~f~H~(g)~ estimates and those previously reported using density functional theory methods and homodesmic reaction approaches, with deviations ranging between +9.7 to -56.5 kJ/mol. The results should help constrain the actual enthalpies of formation for these potential HEMs, and suggest the nitroborazines are a particularly challenging case for [DELTA]~f~H~(g)~ calculations using theoretical approaches, requiring high-level composite methods to obtain reliable [DELTA]~f~H~(g)~.
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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 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.001 |
| Research integrity | 0.001 | 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".