Study of stability and thermodynamic properties for polychlorinated dihydrophezines by density functional theory
Bibliographic record
Abstract
Abstract The thermodynamic properties of 76 polychlorinated dihydrophezines (PCDPs) in the gaseous state at 298.15 K and 101.325 kPa, have been calculated using the density functional theory (the BHANDHLYP/6‐31G*) with Gaussian 03 program. Based on these data, the isodesmic reactions were designed to calculate the standard formation heat (ΔfHθ), standard Gibbs free energy of formation (ΔfGθ) of PCDPs in the gaseous state. The relations of these thermodynamic parameters with the number and position of chlorine substituents (NPCS) were discussed, and it was found that there exist good correlation between thermodynamic parameters, including heat capacity at constant volume $(C_{\rm v}^\theta )$ , entropy (Sθ), enthalpy (Hθ), free energy (Gθ), ΔfHθ, ΔfGθ, and NPCS. The relative stability order of PCDP congeners was theoretically proposed based on the relative magnitude of their ΔfGθ. In addition, the values of molar heat capacity at constant pressure (Cp,m) for PCDP congeners have been calculated.
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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 | 0.000 |
| 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 | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".