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Comparison of G3 and G4 theories for radical addition and abstraction reactions.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Lin, Ching Yeh Hodgson, Jennifer L. Namazian, Mansoor Coote, Michelle L. |
| Copyright Year | 2009 |
| Abstract | A test set of 21 radical addition and 28 hydrogen abstraction reactions has been studied at the W1, G4, G3X, G3X(MP2), and G3X(MP2)-RAD levels of theory with a view to establishing whether the recently introduced G4 theory offers improved performance over the G3 methods. All methods tested approximated the benchmark W1 values to within a mean absolute deviation (MAD) of 4 kJ mol(-1) or less, although maximum absolute deviations for problematic reactions (such as radical addition to thiocarbonyl compounds) can be as much as 10 kJ mol(-1) for the G3 methods. The new noncanceling higher-level correction (HLC) term in G4 was found to be capable of mitigating these errors in radical addition, but it introduced a systematic error to the reaction energies of the abstraction reactions, and its format may therefore require re-examination. G3 methods were shown to offer "chemical accuracy" even for these problematic cases, provided they were corrected to the W1 level of theory via an ONIOM-based approach. |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/jp900649j |
| PubMed reference number | 19309098 |
| Journal | Medline |
| Volume Number | 113 |
| Issue Number | 15 |
| Alternate Webpage(s) | http://rsc.anu.edu.au/~cylin/Publication/15.G4.pdf |
| Alternate Webpage(s) | https://doi.org/10.1021/jp900649j |
| Journal | The journal of physical chemistry. A |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
