Abstract
The reference data for a few barrier heights and reaction energies in our original article were incorrect due to convergence of the self-consistent-field (SCF) energy to spurious minima. The systems affected are from the following reactions (see Table 1 in the original article):Radical rearrangement and addition (I): reactions 41 (P), 45 (TS), and 47 (P)Halogen atom transfer (III): reactions 9 (R and TS), 16 (R and TS), and 19 (R and TS)Hydrogen atom transfer (IV): reactions 32 (TS), 33 (TS), 34 (TS), 40 (TS), 75 (TS), 80 (R and TS), 86 (TS), and 88 (TS)where the “R”, “P”, and “TS” abbreviations stand for reactant, product, and transition state and indicate the molecules affected. In addition, the reference energies used for the DFT comparison in the original article were DLPNO-CCSD(T)/aug-cc-pVTZ instead of the focal-point data.
| Original language | English |
|---|---|
| Pages (from-to) | 4041-4044 |
| Number of pages | 4 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 18 |
| Issue number | 6 |
| DOIs |
|
| Publication status | Published - 14 Jun 2022 |
| Externally published | Yes |
Keywords
- Basis sets
- chemical reactions
- energy
- molecules
- organic reactions
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