Ab Initio and Density Functional Predictions of Solvation Free Energies of Cyclic Polyethers (CH2CH2O)n (n=2,6) in Aqueous and Tetrachloromethane Solutions
Bibliographic record
Abstract
Solvation free energies ΔGsoltot of cyclic polyethers (CH2CH2O)n (n=2,6) in aqueous and tetrachloromethane solutions have been calculated at HF, MP2 and B3LYP/6-311G (d,p) levels of theory using CPCM, IEFPCM and SMD implicit solvation models. It has been found that ΔGsoltot are negative for both solvents, they increase linearly with system sizes and they are more important in water solution. The electrostatic contributions to the solvation free energies ΔGsolele are also more important in water because of their polar nature. In water, CPCM and IEFPCM models give a close values, which are slightly different from SMD values. In tetrachloromethane solvent CPCM model seems overestimate ΔGsolele. For both solvents the non-electrostatic contributions to the solvation free energies ΔGsoln-ele provided by SMD are remarkably different to those given by CPCM and IEFPCM models.
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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".