Theoretical Study of Be<sup>2+</sup>·(<scp>N<sub>2</sub></scp>)<sub>n</sub> Clusters (<i>n</i> = 1–4): Structural Configurations, Binding Energies, and Electrostatic Interactions
Bibliographic record
Abstract
ABSTRACT The structures and binding energies of the Be2+·(N2)n complexes have been determined utilizing the CCSD/aug‐cc‐pVTZ computational method. For the mono‐ and di‐ligated complexes, a linear configuration was observed, while tri‐ and tetra‐ligated complexes exhibited trigonal planar and tetrahedral geometries, respectively. The sequential bond dissociation energies for these complexes were calculated, revealing a specific hierarchy: Be2+·N2 > Be2+·(N2)2 > Be2+·(N2)3 > Be2+·(N2)4. This sequence corresponds to the variations in the strength of the ion‐quadrupole interaction energies present in these complexes. Bond analysis of these complexes indicates that σ‐donation is the primary factor influencing the observed trend in the sequential bond dissociation energies.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.006 | 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 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".