TS215Ph b3lyp+GD3BJ/6-311++G(d,p) IRC
DOI: 10.14469/hpc/4323 Metadata
Created: 2018-05-31 07:08
Last modified: 2019-02-05 16:48
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 | 9MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| TS215Ph.gif | 3MB | image/gif | IRC animation |
| TS215Ph_tot_ener.svg | 122KB | image/svg+xml | IRC Energy profile |
| TS215Ph_rms_gnorm.svg | 126KB | image/svg+xml | IRC gradient norm profile |
| TS215Ph_DM.svg | 124KB | image/svg+xml | IRC dipole moment profile |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4326 | Table 10. Dinitrogen Cycloelimination via Transition State 2 |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C16H15N3O2/c1-21-16(20)13-7-9-14(10-8-13)19-15(11-17-18-19)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3/t15-/m0/s1 |
| inchikey | QMPSNHNPQJOKNT-HNNXBMFYSA-N |