Bibliographic record
Abstract
Abstract Our ab initio all‐electron relativistic Dirac–Fock (DF) and nonrelativistic (NR) Hartree–Fock (HF) limit self‐consistent field molecular calculations predict the existence of radon carbonyl RnCO with the predicted dissociation energy of 4.81 and 4.22 eV, respectively. The calculations were performed for the linear RnCO at Rn–C and C–O bond distances of 2.38 and 1.12 Å, respectively. The relativistic DF dissociation (atomization) energy of the cation RnCO+ is, however, calculated to be 6.31 eV, indicating thereby that the highest occupied molecular spinor of RnCO is an antibonding molecular spinor. The ionization potential of RnCO calculated with our relativistic DF and NR HF wavefunctions is 7.73 and 7.99 eV, respectively. Mulliken population analysis of our relativistic DF (NR HF) wavefunction for RnCO yields population on C and O of −0.26 and +0.31 (−0.39 and −0.08), respectively. The bond dissociation energy of Rn–CO is calculated to be ∼28 kcal/mol. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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 source (direct Gemma or distilled Codex), 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".