Small (Poly)Unsaturated Oxygen Containing Ions and Molecules: A Brief Assessment of Their Thermochemistry Based on Computational Chemistry
Why this work is in the frame
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Bibliographic record
Abstract
The CBS-QB3, CBS-APNO and Gaussian-3 model chemistries have been used to determine the ionic and neutral heats of formation and the adiabatic ionization energies (IE(a)) derived therefrom, for the ca 30 principal isomers of the C(3)H(2)O(*+) and the C(4)H(4)O(*+) families of radical cations. Theory and experiment are in excellent agreement for those molecules whose experimental IE(a) has been accurately measured. In contrast, large deviations from the computed values were found for a great many ionic heats of formation reported in the literature. These deviations largely arise from the uncertainty in the heat of formation of the corresponding neutral species for which often only a rough estimate is available. A useful by-product of this study is that it permits the evaluation of new Benson-type group additivity (GA) terms appropriate for highly unsaturated oxygen containing molecules. Several new GA terms are proposed but it is also argued that a single GA term for the ketene function cannot be defined.
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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 it