Low‐lying energy isomers and global minima of aqueous nanoclusters: Structures and spectroscopic features of the pentagonal dodecahedron (H<sub>2</sub>O)<sub>20</sub> and (H<sub>3</sub>O)<sup>+</sup>(H<sub>2</sub>O)<sub>20</sub>
Bibliographic record
Abstract
Abstract We rely on a hierarchical approach to identify the low‐lying isomers and corresponding global minima of the pentagonal dodecahedron (H 2 O) 20 and the H 3 O + (H 2 O) 20 nanoclusters. Initial screening of the isomers is performed using classical interaction potentials, namely the Transferable Interaction 4‐site Potential (TIP4P), the Thole‐Type Flexible Model, versions 2.0 (TTM2‐F) and 2.1 (TTM2.1‐F) for (H 2 O) 20 and the Anisotropic Site Potential (ASP) for H 3 O + (H 2 O) 20 . The nano‐networks obtained with those potentials were subsequently refined at the density functional theory (DFT) with the Becke‐3‐parameter Lee–Yang–Parr (B3LYP) functional and at the second order Møller–Plesset perturbation (MP2) levels of theory. For the pentagonal dodecahedron (H 2 O) 20 it was found that DFT (B3LYP) and MP2 produced the same global minimum. However, this was not the case for the H 3 O + (H 2 O) 20 cluster, for which MP2 produced a different network for the global minimum when compared to DFT (B3LYP). The low‐lying networks of H 3 O + (H 2 O) 20 correspond to structures having 9 ‘free’ OH bonds and the hydronium ion on the surface of the nanocluster. The IR spectra of the various networks are further analysed in the OH stretching (‘fingerprint’) region and the various bands are assigned to structural arrangements of the underlying hydrogen bonding network. © 2012 Canadian Society for Chemical Engineering
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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 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| 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".