Predictions of the Geometries and Fluorescence Emission Energies of Oxyluciferins
Bibliographic record
Abstract
The complete active space self-consistent field (CASSCF) method and multiconfigurational second-order perturbation theory (CASPT2) have been used to study the structures and spectra of oxyluciferins (OxyLH2). The ground and lowest-lying singlet excited states geometries have been optimized using CASSCF. CASPT2 has been used to predict relaxed emission energies. The focus is on the lowest-lying singlet excited states of the anionic keto and enol forms of OxyLH2(-1) at the optimized excited-state geometries. The planar keto and enol forms of OxyLH2(-1) are minima on both the S0 and the S1 potential energy surfaces. The twisted keto and enol forms of OxyLH2(-1) are transition states on the S0 and S1 potential energy surfaces. The S1 --> S0 fluorescence emission energies are in the range of 54.2-58.4 kcal/mol for the anionic planar keto forms of OxyLH2, and in the range of 55.7-63.2 kcal/mol for the anionic enol forms of OxyLH2. S0 and S1 potential energy surfaces and thus are not implicated in the emission spectra in the gas phase.
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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) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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; a candidate call from one teacher head, 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".