The thermodynamic stability of P<sub>8</sub>, A CBS‐Q study
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Bibliographic record
Abstract
Abstract The thermodynamic stabilities of P 2 , P 4 , and three P 8 cage structure were investigated through high‐precision CBS‐Q calculations. The CBS‐Q values for the bond energy of P 2 (ΔE o : +115.7 kcal mol −1 ) and the formation of P 4 from P 2 (Δ E o :‐56.6 kcal mol −1 ) were in excellent agreement with the experimental values (E o : +117 and ‐56.4 kcal mol −1 respectively). Among the P 8 cages, the cubane structure was the least stable (Δ E o +37 kcal vs. 2×P 4 ). The most stable P 8 isomer adopts a cuneane structure resembling S 4 N 4 , and is more stable than white phosphorus at T = 0 K (Δ E o −3.3 kcal mol −1 ), but still unstable under standard conditions for entropic reasons (Δ G o of +8.1 kcal mol −1 vs. 2×P 4 ). 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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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 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) | 0.001 | 0.000 |
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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