A26.H2 => N+C-, H substituted, IRC, chloroform
DOI: 10.14469/hpc/3121 Metadata
Created: 2017-09-26 06:50
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 13MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | 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 |
|---|---|
| inchi | InChI=1S/C11H8N.BH3.H/c1-2-5-9-12-10-6-4-8-11(12)7-3-1;;/h1-8H;1H3; |
| inchi | InChI=1S/C11H12BN/c1-2-6-10-7-4-5-9-13(10)11(8-3-1)12-14-15-12/h1-8H,12H2 |
| inchi | InChI=1S/C11H8N.BH3.H/c1-2-5-9-12-10-6-4-8-11(12)7-3-1;;/h1-8H;1H3; |
| inchikey | QKUMNPSSEWJXQC-UHFFFAOYSA-N |
| inchikey | DMLSKZOHAIGZOB-UHFFFAOYSA-N |
| inchikey | QKUMNPSSEWJXQC-UHFFFAOYSA-N |