MICROWAVE SPECTROSCOPIC AND THEORETICAL EXAMINATION OF ALLYL ISOTHIOCYANATE CONFORMATIONAL SPACE
Bibliographic record
Abstract
A spectroscopic analysis of allyl isothiocyanate \\chem{(CH_2=CHCH_2NCS)} was conducted via chirped-pulse and Balle-Flygare Fourier Transform microwave (FTMW) spectroscopy in the 7-25 GHz range. Rotational transitions associated with the different conformers were assigned based on information gathered from quantum-chemical calculations computed at B3LYP-D3(BJ) and MP2 levels of theory using the Dunning cc-pVTZ basis set. The results showed the existence of two conformers, the gauche conformer, which was reported in previous work\\footnote{Maiti, S.; Jaman, A. I.; Nandi, R. N. \\textit{J. Mol. Spectrosc.} \\textbf{165} (1994), 168-172 } as well as the first reported existence of a second conformer which corresponds to the global minimum. Spectroscopic assignments included transitions due to both parent conformers, $^{34}$S, $^{13}$C and $^{15}$N singly substituted isotopic species as well as hyperfine splitting due to the presence of $^{14}$N.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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) | 0.003 | 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 source (direct Gemma or distilled Codex), 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".