Geometries of the perchlorinated and perbrominated C~3~ through C~6~ n-alkanes: A comparative density functional theory study
Bibliographic record
Abstract
Abstract Gas phase standard state (298.15 K, 1 atm) geometries of the perchlorinated and perbrominated C~3~ through C~6~ n-alkanes were calculated using the B3LYP, B97D, M062X, and PBE0 density functionals with the 6-311++G(d,p) basis set. For both halogen classes and at all levels of theory, the C~3~ compounds adopt a trans conformation analogous to that of perfluoropropane. Similar to their perfluorinated counterparts, the perchlorinated and perbrominated C~4~ through C~6~ n-alkanes are predicted to have helical geometries. In contrast to perfluoroalkyl chains, the central CCCC dihedral angles of the perchlorinated and perbrominated derivatives are expected to decline with increasing chain length.
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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 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.002 |
| Research integrity | 0.000 | 0.004 |
| 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".