Hydrogen\nBond Cooperativity in Water Hexamers: Atomic\nEnergy Perspective of Local Stabilities
Bibliographic record
Abstract
Atomic\nenergies are used to describe local stability in eight low-lying\nwater hexamers: prism, cage, boat 1, boat 2, bag, chair, book 1, and\nbook 2. The energies are evaluated using the quantum theory of atoms\nin molecules (QTAIM) at MP2/aug-cc-pVTZ geometries. It is found that\nthe simple, stabilizing cooperativity observed in linear hydrogen-bonded\nwater systems is diminished as clusters move from nearly planar to\nthree-dimensional structures. The prism, cage, and bag clusters can\nhave local water stabilities differing up to 5 kcal mol<sup>–1</sup> as a result of mixed cooperative and anticooperative interactions.\nAt the atomic level, in many cases a water may have a largely stabilized\noxygen atom but the net water stability will be diminished due to\nstrong destabilization of the water’s hydrogen atoms. Analysis\nof bond critical point (BCP) electron densities shows that the reduced\ncooperativity results in a decrease in hydrogen bond strength and\nan increase in covalent bond strength, most evident in the prism.\nThe chair, with the greatest cooperativity, has the largest average\nelectron density at the BCP per hydrogen bond, whereas the cage has\nthe largest total value for BCP density at all hydrogen bonds. The\ncage also has the second largest value (after the prism) for covalent\nbond critical point densities and an oxygen–oxygen BCP which\nmay factor into the experimentally observed stability of the structure.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.256 | 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".