MR-186 chloroform, conformation 2
DOI: 10.14469/hpc/2528 Metadata
Created: 2017-05-07 18:17
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 80MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 6KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 2MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/312 | Amide |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C21H26N2O/c1-16(2)12-14-22-21(24)23-15-13-17-8-6-7-11-19(17)20(23)18-9-4-3-5-10-18/h3-11,16,20H,12-15H2,1-2H3,(H,22,24)/t20-/m0/s1 |
| inchikey | WHMRCJFKTYRUFY-FQEVSTJZSA-N |