Comparison of the Standard 6-31G and Binning-Curtiss Basis Sets for Third Row Elements
Bibliographic record
Abstract
Ab initio calculations were carried out for isogyric reactions involving the third row elements, Ga, Ge, As, Se, and Br. Geometries of all the reactants and products were optimized at the HF, MP2, and B3LYP levels of theory using the 6-31G(d) and 6-31G(d,p) basis sets. For molecules containing third row elements geometries, frequencies and thermodynamic properties were calculated using both the standard 6-31G and the Binning-Curtiss (BC6-31G) basis sets. In order to determine the performance of these basis sets, the calculated thermodynamic properties were compared to G3MP2 values and where possible to experimental values. Geometries and frequencies calculated with the standard 6-31G and the BC6-31G basis sets were found to differ significantly. Frequencies calculated with the standard 6-31G basis set were generally in better agreement with the experimental values (MAD=40.1 cm(-1) at B3LYP/6-31G(d,p) and 94.2 cm(-1) at MP2/6-31G(d,p) for unscaled frequencies and 29.6 cm(-1) and 24.4 cm(-1), respectively, for scaled frequencies). For all the reactions investigated, the thermodynamic properties calculated with the standard 6-31G basis set were found to consistently be in better agreement with the G3MP2 and the available experimental results. However, the BC6-31G basis set performs poorly for the reactions involving both second and third row elements. Since, in general, the standard 6-31G basis set performs well for all the reactions, we recommend that the standard 6-31G basis set be used for calculations involving third row elements. Using G3MP2 enthalpies of reaction and available experimental heats of formation (ΔHf), previously unknown ΔHf for CH3SeH, SiH3SeH, CH3AsH2, SiH3AsH2, CH3GeH3, and SiH3GeH3 were found to be 18.3, 18.0, 38.4, 82.4, 41.9, and 117.4 kJ mol(-1), respectively.
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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 | 0.000 |
| 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 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".