On the strength and nature of intermolecular X···O interactions in CF<sub>2</sub>ClBr−O<sub>3</sub> complexes (X = F, Cl, Br): an ab initio investigation
Bibliographic record
Abstract
Ab initio calculations were realized to analyze the existence of intermolecular X···O interactions in bromochlorodifluoromethane (CF 2 ClBr) complexes with ozone, where X = F, Cl, and Br. These calculations have been carried out using MP2 and CCSD(T) methods, through analysis of surface electrostatic potentials V(r), intermolecular interaction energies, and electron density analysis. Coupled cluster (CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ) calculations indicate that the stabilization energies for the CF 2 ClBr−O 3 complexes lie in the range between –3.9 and –7.7 kJ/mol. The characteristic of X···O interactions has been identified in terms of the electron density analysis within the quantum theory of atoms in molecules. Energy decomposition analysis shows that the attractive nature of the X···O interactions within the title complexes is chiefly due to dispersion effects, but electrostatic contribution also plays an important role.
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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 | 0.002 |
| 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".