Post Product b3lyp three THF solvents Def2-TZVPP, ketone, G -737.498282
DOI: 10.14469/hpc/9937 Metadata
Created: 2021-11-10 07:06
Last modified: 2021-11-18 08:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. Total product free energy -1947.198458
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-7-3-2-3-2-2-12-2-2-2-4-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-7-3-2-3-2-2-12-2-2-2-4-2.log | 859KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 33MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/9962 | Post Product b3lyp three THF solvents Def2-TZVPP, adamantanylmethanol - ketone removed G = -1209.700176 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -737.498282 |
| inchi | InChI=1S/C17H24O/c1-16(2,3)5-4-15(18)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,6-11H2,1-3H3/t12-,13+,14-,17- |
| inchikey | AZPHWPBYIOPRBM-ZZNDEYBLSA-N |