MétaCan
Menu
Back to cohort
Record W4408778108 · doi:10.1039/d5cp00478k

Rotational and vibrational spectroscopy of a weakly bound hexafluoroisopropanol⋯dinitrogen complex: <sup>14</sup>N hyperfine splittings, molecular geometry, and experimental benchmarks

2025· article· en· W4408778108 on OpenAlexafffund
Shauna E. Beresnak, Sönke Oswald, Bowei Wu, Nathan A. Seifert, Martin A. Suhm, Wolfgang Jäger, Yunjie Xu

Bibliographic record

VenuePhysical Chemistry Chemical Physics · 2025
Typearticle
Languageen
FieldChemistry
TopicMolecular Spectroscopy and Structure
Canadian institutionsUniversity of Alberta
FundersCanada Research ChairsUniversity of AlbertaNatural Sciences and Engineering Research Council of CanadaFonds der Chemischen IndustrieAlliance de recherche numérique du CanadaWestern Canada Research Grid
KeywordsHyperfine structureSpectroscopyNitrogenMolecular geometryChemistryMolecular spectroscopyGeometryAtomic physicsCrystallographyPhysicsMoleculeOrganic chemistryMathematicsQuantum mechanics

Abstract

fetched live from OpenAlex

subunit. Furthermore, the experimentally derived rotational constants and the OH stretching band position of the complex, compared with previously known values for the isolated monomer, serve as complementary benchmarks for evaluating the systematic quality of predictions from electronic structure calculations across several levels of theory. This combined examination of vibrational energy levels and structural parameters aids in distinguishing fortuitously accurate predictions of individual properties.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not 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.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow)
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.027
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.001
Meta-epidemiology (broad)0.0010.000
Bibliometrics0.0000.000
Science and technology studies0.0000.001
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.001
Insufficient payload (model declined to judge)0.0000.000

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.

Opus teacher head0.006
GPT teacher head0.248
Teacher spread0.242 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one teacher head, not a consensus.

Study designBench or experimental
Domainnot available
GenreEmpirical

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".

Quick stats

Citations0
Published2025
Admission routes2
Has abstractyes

Explore more

Same venuePhysical Chemistry Chemical PhysicsSame topicMolecular Spectroscopy and StructureFrench-language works237,207