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.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.002 | 0.003 |
| 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; both teacher heads agree on what is shown here.
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".