Energies/Enthalpies for HCCH => HCC• + H• => CC + H• CCSD(T)/Def2-TZVPP and Def2-TZVPPD
DOI: 10.14469/hpc/7199 Metadata
Created: 2020-05-18 11:16
Last modified: 2022-08-31 10:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| HCCH-77.1901039.log | 129KB | chemical/x-gaussian-log | Gaussian log files |
| HCC-76.4699305.log | 131KB | chemical/x-gaussian-log | Gaussian log files |
| H-0.4998098.log | 15KB | chemical/x-gaussian-log | Gaussian log files |
| CC-75.7853769.log | 110KB | chemical/x-gaussian-log | Gaussian log files |
| HCCH-77.1930755.log | 445KB | chemical/x-gaussian-log | Gaussian log files |
| H-0.4998248.log | 47KB | chemical/x-gaussian-log | Gaussian log files |
| HCC-76.4720465.log | 1MB | chemical/x-gaussian-log | Gaussian log files |
| CC-75.7863285.log | 127KB | chemical/x-gaussian-log | Gaussian log files |
| C2-energies.txt | 2KB | text/plain | BDE energies for the two reactions |
| HCC-76.4720467.log | 827KB | chemical/x-gaussian-log | Gaussian log files, High convergence |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7185 | A Thermodynamic assessment of the reported room-temperature chemical synthesis of C2 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1002/chem.201400356 | Experimental values from Table 2 of this article. |