Spivey, hydroxylamine, TS with H2O O to N H G = -938.815365
DOI: 10.14469/hpc/7954 Metadata
Created: 2021-02-25 16:17
Last modified: 2021-05-13 17:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -938.815365 |
| inchi | InChI=1S/C15H20NO3.HO/c17-16-7-6-10-2-1-3-12(15(10)16)11-4-5-13-14(8-11)19-9-18-13;/h4-5,8,10,12,15-17H,1-3,6-7,9H2;1H/t10-,12-,15+;/m1./s1 |
| inchikey | TYQLSOKIOUBJRS-WSDBZIGWSA-N |