Computational study of the structures and photoelectron spectra of 12 azabenzenes
Bibliographic record
Abstract
The molecular structures of 12 azabenzenes have been optimized with the Gaussian09 package at the level of coupled cluster singles and doubles with the basis set cc-pVTZ. The optimized geometry of each is used in the ADF13 program for the calculation of the vertical ionization energies of all the electrons. For both outer-shell and inner-shell valence electrons, the 2009 method of ΔPBE0(SAOP) is used, whereas the 1999 method of ΔPW86PW91 + Crel is employed for the core electrons. For degenerate orbitals, the alternative method chosen is to use localized orbitals, keeping the integer number of electrons, while giving up proper symmetry, rather than to keep symmetry with fractional electrons. The success of the computed results of valence ionization potentials of pyridine and the diazabenzenes gives confidence for the predicted values for the higher azabenzenes. The calculated results for core-electron binding energies provide incentive to experimentalists to measure them with X-ray photoelectron spectrometers and (or) synchrotron facilities.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.009 | 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".