Dibridged, monobridged, Y-shaped and linear structures of A <sub>2</sub> H <sub>2</sub> molecules, with A = H, Li, Be, B, C, N, O and F. From acetylene to vinylidene
Bibliographic record
Abstract
CCSD(T)/aug-cc-pVQZ studies were performed on geometries and properties of dibridged, monobridged, Y-shaped (vinylidene-like) and linear HAAH and AHAH structures of A2H2 molecules, with A = H, Li, Be, B, C, N, O and F. Both singlet and triplet structures were studied for O2H2, only triplet structures for B2H2 and only singlet structures for the other molecules. Stable dibridged structures were obtained for Li2H2, Be2H2 and C2H2, stable monobridged structures for B2H2, C2H2, singlet and triplet O2H2. Be2H2, B2H2, C2H2 and N2H2 have stable Y-shaped structures with A-A as axis (A-AH2), whereas B2H2 and triplet O2H2 also have stable Y-shaped structures with H-H as axis (slightly distorted for O2H2). Stable structures with large interatomic distances were found, such as monobridged singlet and triplet O···HOH in Cs symmetry, Y-shaped Be···BeH2, B···BH2, H···HB2 in C2v symmetry and H···HO2 in Cs symmetry, as well as linear HBe···BeH and Be···HBeH. The energy difference between monobridged C2H2 and vinylidene is 1.395 kcal/mol with CCSD(T)/aug-cc-pVQZ and 1.363 kcal/mol with CCSD(T)/aug-cc-pV5Z.
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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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 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) | 0.000 | 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".