FAIR Table 1. Free energies for dimerisation and other reactions of X(+)-C≡C(−)
DOI: 10.14469/hpc/8280 Metadata
Created: 2021-05-27 15:16
Last modified: 2022-03-08 13:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
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Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/8168 | A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2. |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1039/D1CP02056K | Routes involving no free C2 in the DFT-computed mechanistic model for the reported room-temperature chemical synthesis of C2 |
| References | 10.14469/hpc/7720 | FAIR Data table S1. Computed free energies for substitution reactions of 2. |