Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes
Why this work is in the frame
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Bibliographic record
Abstract
Abstract Vertical, well-to-well, and adiabatic ionization energies (IEs) and electron affinities (EAs) were calculated for the n=1-10 [n]acenes using a wide range of semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory model chemistries. None of the model chemistries examined were able to accurately predict the IEs or EAs for both short- through mid-length [n]acenes, as well as for extrapolations to the polymeric limit, when compared to available experimental and benchmark theoretical data. Provided a minimal basis set size is employed, basis set effects on predicted IEs and EAs are not significant relative to the choice of model chemistry. The poor IE/EA prediction performance for the parent [n]acenes likely extends to their substituted derivatives and heteroatom substituted analogs. Consequently, caution should be exercised in the application of non-high level calculations for estimating the IE/EA of these important classes of materials.
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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 | 0.003 | 0.003 |
| 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 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.001 | 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