Complexes of H <sub>2</sub> with second to fourth row AH <sub>n</sub> hydrides. AH <sub>n+2</sub> molecules
Bibliographic record
Abstract
CCSD(T)/aug-cc-pVQZ results for structures, dissociation energies and harmonic vibrational frequencies have been obtained for AHn-H2 complexes, where A are second, third and fourth row main-group atoms. The largest dissociation energies were found for BH3-H2 (2061.5 cm−1), AlH3-H2 (987.4 cm−1) and GaH3-H2 (1445.6 cm−1). Large dissociation energies were also found for H2 complexes with the metal hydrides LiH (760.4 cm−1), CaH2 (747.4 cm−1) and MgH2 (399.7 cm−1). Metal hydrides are used for hydrogen storage. Stable structures were obtained for the AHn+2 molecules PH5, AsH5, SH4, SeH4, ClH3 and BrH3. No stable molecular structure could be found for CaH4 or GeH6. The harmonic vibrational frequency of H2 in BH3-H2 is red-shifted by 801 cm−1 while the BH3 frequencies are red-shifted by up to 44 cm−1 and blue-shifted by up to 32 cm−1. Large red shifts are also seen for the H2 frequencies of LiH-H2, KH-H2, MgH2-H2, CaH2-H2, AlH3-H2 and GaH3-H2.
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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 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".