Model Core Potential and All-Electron Studies of Molecules Containing Rare Gas Atoms<sup>†</sup>
Bibliographic record
Abstract
Molecules HRgF (Rg = Ar, Kr, Xe, Rn) were studied at levels of theory that included electron correlation, taking relativistic effects into account either by using the recently developed parametrization of the extended model core potentials and basis sets or by using the Douglas-Kroll method with all-electron basis sets. Charge distributions were calculated according to Mulliken, Lowdin, and natural bond orbital methods of population analysis and the results of these methods were compared, confirming that bonding in these molecules corresponds to interaction between the fluoride anion and the RgH(+) moiety. In contrast to previously reported results, the present calculations show that the radon compound, HRnF, is more stable than compounds of the lighter congeners. Trends in the first ionization energies, bond lengths, energies of formation and decomposition, and harmonic vibrational frequencies were discussed and found to be consistent with the periodic trends of the atomic properties of the rare gas atoms.
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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".