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.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.004 | 0.003 |
| Meta-epidemiology (broad) | 0.003 | 0.003 |
| Bibliometrics | 0.001 | 0.003 |
| Science and technology studies | 0.002 | 0.002 |
| Scholarly communication | 0.002 | 0.001 |
| Open science | 0.003 | 0.002 |
| Research integrity | 0.002 | 0.005 |
| Insufficient payload (model declined to judge) | 0.000 | 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; both teacher heads agree on what is shown here.
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".