Structures, enthalpies of formation, and ionization energies for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives: A G4MP2 theoretical study
Bibliographic record
Abstract
Abstract Gas phase standard state (298.15 K, 1 atm) structures, enthalpies of formation, and ionization energies (IEs) were calculated at the G4MP2 composite method level of theory for the parent and binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives. Increasing nitrogen content increases the enthalpies of formation for the carbon-nitrogen, nitrogen-phosphorus, and silicon-nitrogen binary cubanes, with the opposite enthalpies of formation trend for increasing phosphorus content within the carbon-phosphorus, nitrogen-phosphorus, and silicon-phosphorus derivatives. Varying carbon/silicon content in the carbon-silicon cubanes results in no general trends for enthalpies of formation. Isomerization enthalpies within the homolog groups having more than one isomer vary widely with atomic composition and substitution patterns. Increasing nitrogen content of the carbon-nitrogen and nitrogen-phosphorus derivatives increases the IE, increasing silicon content in the carbon-silicon cubanes and phosphorus content of the carbon-phosphorus cubanes decreases the IE, while no IE clear trends are evident based on relative atomic content for the silicon-nitrogen and silicon-phosphorus compounds. The binary mixed carbon, silicon, nitrogen, and phosphorus cubane derivatives are predicted to display potentially tunable thermodynamic stability and redox behavior depending on the atom identities and relative positions.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 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) | 0.005 | 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".