Does the most stable formic acid tetramer have π stacking or C–H⋯O interactions?
Bibliographic record
Abstract
Density functional theory (DFT), Moller-Plesset (MP) perturbation theory, and coupled-cluster calculations are used to examine low-energy minima on the potential energy surface of the formic acid tetramer (HCOOH)(4). The potential energy surface is rather flat with respect to rotation of one of the dimers, relative to the other dimer in an aligned stack, about the axis passing through the inversion centers of the dimers. Our best calculations suggest that an aligned pi-pi stack of two dimers is very likely to be the global minimum but there are two other pi-pi stacks within 0.5 kcal /mol. Moreover, a fourth pi-pi stack, a planar association of two dimers held together by C-H...O interactions, and a bowl structure all lie within 1 kcal /mol of the lowest-energy 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 | 0.001 |
| 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".