TBUCBD22 as singlet
DOI: 10.14469/hpc/14667 Metadata
Created: 2024-10-10 16:54
Last modified: 2024-10-10 17:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TBUCBD22.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| TBUCBD22.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 52MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 92MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -783.293125 |
| inchi | InChI=1S/C20H36/c1-17(2,3)13-14(18(4,5)6)16(20(10,11)12)15(13)19(7,8)9/h1-12H3 |
| inchikey | PLWXREMVJPOMRV-UHFFFAOYSA-N |