KEVFUM NBO7
DOI: 10.14469/hpc/13731 Metadata
Created: 2024-02-04 13:13
Last modified: 2024-03-18 14:43
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| KEVFUM-4.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| KEVFUM-4.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 111MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 192MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13925 | Detecting anomeric effects in tetrahedral carbon bearing four oxygen substituents. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1578.783806 |
| inchi | InChI=1S/C33H36O4/c1-21-9-22(2)14-29(13-21)34-33(35-30-15-23(3)10-24(4)16-30,36-31-17-25(5)11-26(6)18-31)37-32-19-27(7)12-28(8)20-32/h9-20H,1-8H3 |
| inchikey | SSHZSFQCDLOSKD-UHFFFAOYSA-N |