Dimers between the hydrides LiH, BeH <sub>2</sub> , BH <sub>3</sub> , CH <sub>4</sub> , NH <sub>3</sub> , H <sub>2</sub> O and HF
Bibliographic record
Abstract
CCSD(T)/aug-cc-pVQZ calculations were performed on dimers of second-row hydrides. The hydrides can be divided into two groups, group X with LiH, BeH2, BH3, and group Y with CH4, NH3, H2O and HF. Dimers within group X are cyclic, dimers within group Y are hydrogen-bonded, and dimers of group X with group Y hydrides are main group-bonded. Cyclic dimers have the highest dissociation energies, from 11,847cm−1 for BeH2-BeH2 (with structure HBe-H2-BeH) up to 23,336 cm−1 for LiH-BH3 (with structure Li-H3-BH). Main group-bonded dimers have intermediate dissociation energies, the highest being 10,942 cm−1 for BH3-NH3 with B-N bonding, whereas hydrogen-bonded dimers have lower dissociation energies, the largest being 4302 cm−1 for NH3-HF with N-H bonding. Stable dihydrogen-bonded dimers were found for LiH-CH4 and BeH2-HF. Harmonic vibrational frequencies and infrared intensities of the BH3-NH3 dimer are compared with corresponding monomer values. Vibrational properties of the cyclic LiH-BH3 dimer are related to those of the BH4 anion.
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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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.003 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.014 | 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".