The thermodynamic stability of P<sub>8</sub>, A CBS‐Q study
Bibliographic record
Abstract
Abstract The thermodynamic stabilities of P2, P4, and three P8 cage structure were investigated through high‐precision CBS‐Q calculations. The CBS‐Q values for the bond energy of P2 (ΔEo: +115.7 kcal mol−1) and the formation of P4 from P2 (Δ Eo:‐56.6 kcal mol−1) were in excellent agreement with the experimental values (Eo: +117 and ‐56.4 kcal mol−1 respectively). Among the P8 cages, the cubane structure was the least stable (Δ Eo +37 kcal vs. 2×P4). The most stable P8 isomer adopts a cuneane structure resembling S4N4, and is more stable than white phosphorus at T = 0 K (Δ Eo −3.3 kcal mol−1), but still unstable under standard conditions for entropic reasons (Δ Go of +8.1 kcal mol−1 vs. 2×P4). The CBS‐Q energies represent significant revisions (6–20 kcal mol−1) of previous computational predictions obtained by high‐level single method calculations. © 2005 Wiley Periodicals, Inc. Heteroatom Chem 16:453–457, 2005; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20119
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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 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.004 | 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".