(R )-Adamantyldeuteriomethanol with 589nm, conf 2, B3LYP/Def2-TZVPP, G = -505.205592
DOI: 10.14469/hpc/10046 Metadata
Created: 2022-01-09 07:26
Last modified: 2022-01-09 14:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| AdCHDOH-5-2-5.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| AdCHDOH-5-2-5.log | 695KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 26MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/344 | braddock |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -505.205592 |
| inchi | InChI=1S/C11H18O/c12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-12H,1-6H2/t7-,8+,9-,10+,11- |
| inchikey | DBUJFSXRBAWWSM-HQUNYVMJSA-N |