DFT Study of Structure and Vibrations in Low-Lying Spin States of Five-Coordinated Deoxyheme Model
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Bibliographic record
Abstract
The results of the DFT (B3LYP) calculations of the structures and force fields of the five spin states of a model deoxyheme ( C s symmetry) are presented. It is shown that axial binding of imidazole dramatically reduces the gap between the intermediate- and high-spin states, so that energy of less than 1 kcal/mol is needed to push quintet states below the triplets. The calculated structures are in a good agreement with the known structures of various deoxy models of the heme groups in myoglobin. A detailed analysis of low-frequency vibrations and their isotope shifts is given and compared with the experimental resonance Raman spectra. High-frequency CC and CN stretching modes show the observed lowering of their frequency with the increase of the core size of the molecule.
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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 | 0.000 |
| 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 it