Enthalpies for HCCH => HCC• + H• => CC + H• wB97XD/Def2-SVP and wB97XD/Def2-SVPD
DOI: 10.14469/hpc/7198 Metadata
Created: 2020-05-18 07:44
Last modified: 2020-12-26 12:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| HCCH-77.211099.log | 81KB | chemical/x-gaussian-log | Gaussian log file |
| HCC-76.499229.log | 34KB | chemical/x-gaussian-log | Gaussian log file |
| CC-75.768761.log | 66KB | chemical/x-gaussian-log | Gaussian log file |
| H-0.499536.log | 25KB | chemical/x-gaussian-log | Gaussian log file |
| C2-energies.txt | 2KB | text/plain | Bond dissociation energies for various methods, V1 |
| H-0.501881969546.log | 14KB | chemical/x-gaussian-log | Gaussian log file, Def2-SVPD basis |
| CC-75.7768243525.log | 71KB | chemical/x-gaussian-log | Gaussian log file, Def2-SVPD basis |
| HCC-76.5182960547.log | 78KB | chemical/x-gaussian-log | Gaussian log file, Def2-SVPD basis |
| HCCH-77.2419488414.log | 63KB | chemical/x-gaussian-log | Gaussian log file, Def2-SVPD basis |
| C2-energies.txt | 2KB | text/plain | Bond dissociation energies for various methods, V2 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5610 | Double, triple or quadruple? Does a room-temperature chemical synthesis of C2 resolve the nature of the bond? |