Singlet-triplet excitation energies of substituted benzenes: A G4 theoretical study
Bibliographic record
Abstract
Abstract Singlet-triplet adiabatic (AE~S-T~) and well-to-well (WWE~S-T~) excitation energies of variously substituted phenyl cations were calculated at the G4 level of theory. The G4 E~S-T~ estimates range from 19 to 40 kJ/mol higher than prior density functional theory based predictions for these cations, and suggest that E~S-T~ and ground state multiplicity structure-property trends for phenyl cations previously proposed in the literature may be incorrect. Among the substituents considered, meta-substituted phenyl cations with electron donating groups have singlet ground states, and are not isoenergetic with the corresponding triplet states as previously claimed. Depending on the functional group, ortho- or para- substituted phenyl cations may also be ground state singlets despite the presence of an electron donating moiety.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.006 | 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".