Houk TS1 Def2-TZVPP water G=-804.682270
DOI: 10.14469/hpc/5568 Metadata
Created: 2019-04-29 07:07
Last modified: 2019-04-30 07:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 29MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5590 | An Ambimodal Trispericyclic Transition State |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -804.682270 |
| inchi | InChI=1S/C10H6N2.C8H10/c11-7-10(8-12)9-5-3-1-2-4-6-9;1-7(2)8-5-3-4-6-8/h1-6H;3-6H,1-2H3 |
| inchikey | QFOVQOPHJHXRKA-UHFFFAOYSA-N |