SAXITB7-1-9-1-10-1-1-0-19-2-21-2, wB98XD/def2qzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10, G = -1075.400610
DOI: 10.14469/hpc/13489 Metadata
Created: 2023-12-10 13:16
Last modified: 2023-12-20 14:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| SAXITB7-1-9-1-10-1-1-0-19-2-21-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| SAXITB7-1-9-1-10-1-1-0-19-2-21-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 119MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 201MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1075.400610 |
| inchi | InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,12,15-16,19-20H,1-3,11H2,(H2,13,18)/t4-,5-,10-/m0/s1 |
| inchikey | HMOXGCIKFLILFF-HGRQIUPRSA-N |