Post Product b3lyp three THF solvents Def2-SVPP, ketone, G = -736.634897
DOI: 10.14469/hpc/9935 Metadata
Created: 2021-11-09 16:17
Last modified: 2021-11-11 09:55
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
gaussian-7-3-2-3-2-2-12-2-2-2-4.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian-7-3-2-3-2-2-12-2-2-2-4.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 4MB | 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/9936 | Associated product, G = -1208.272987 |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -736.634897 |
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 |