An assessment of long‐range corrected density functional approximations in the calculation of the reduction potentials of Ni(<scp>S<sub>2</sub>C<sub>2</sub>H<sub>2</sub></scp>)<sub>2</sub>, Ni(<scp>Se<sub>2</sub>C<sub>2</sub>H<sub>2</sub></scp>)<sub>2</sub>, Ni(<scp>S<sub>2</sub>C<sub>2</sub>H<sub>2</sub></scp>)(<scp>N<sub>2</sub>C<sub>2</sub>H<sub>4</sub></scp>), and Ni(<scp>Se<sub>2</sub>C<sub>2</sub>H<sub>2</sub></scp>)(<scp>N<sub>2</sub>C<sub>2</sub>H<sub>4</sub></scp>) complexes
Bibliographic record
Abstract
Abstract Herein an assessment of several long range corrected (LRC) density functional theory (DFT) methods for the calculation of reduction potentials of the ([Ni(X 2 C 2 H 2 ) 2 ] n /[Ni(X 2 C 2 H 2 ) 2 ] n −1 ), and ([Ni(X 2 C 2 H 2 )(N 2 C 2 H 4 )] n /[Ni(X 2 C 2 H 2 )(N 2 C 2 H 4 )] n −1 ) and (where X = S or Se and n = 0, or −1) redox couples was done. From the results the values of ω that provide best agreement with CCSD(T) for the tested LRC DFT methods are 0.05, 0.15, 0.05, and 0.20 bohr −1 for ω‐B97XD, LC‐BLYP, CAM‐B3LYP, and ω‐B97, respectively. With these values the unsigned average in error was 0.12 V with a SD of 0.13 V for ω‐B97XD. For LC‐BLYP, CAM‐B3LYP, and ω‐B97 the unsigned averages in relative errors were 0.12, 0.11, and 0.13 V, respectively, with respective SDs of 0.11, 0.12, and 0.13 V.
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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 | 0.038 | 0.032 |
| Meta-epidemiology (narrow) | 0.036 | 0.039 |
| Meta-epidemiology (broad) | 0.037 | 0.025 |
| Bibliometrics | 0.025 | 0.034 |
| Science and technology studies | 0.019 | 0.021 |
| Scholarly communication | 0.012 | 0.022 |
| Open science | 0.030 | 0.018 |
| Research integrity | 0.022 | 0.043 |
| Insufficient payload (model declined to judge) | 0.000 | 0.005 |
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".