DOI: 10.14469/hpc/15752 Metadata
Created: 2026-02-26 07:55
Last modified: 2026-03-21 09:18
Author: Henry Rzepa
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Gaussian 16 (C01) calculation
| DOI | Description |
|---|---|
| 10.14469/hpc/15110 | S4/S5/S6 systems |
| Filename | Size | Type | Description |
|---|---|---|---|
| GEKCAA-RS5.log | 2.7 MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 27.9 MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4.5 kB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 50.3 MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| GEKCAA-RS5.gjf | 2.0 kB | chemical/x-gaussian-input | Gaussian input file |
| OReCpS5.out | 203.9 kB | application/octet-stream | ORCA EDA output Def2-QZVPP |
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2533.850532 |
| inchi | InChI=1S/C10H15.O.Re.H2S5/c1-6-7(2)9(4)10(5)8(6)3;;;1-3-5-4-2/h1-5H3;;;1-2H/q;;+2;/p-2 |
| inchikey | FVJHAEXBUQRQJM-UHFFFAOYSA-L |