super superbase NMR VCD
DOI: 10.14469/hpc/4059 Metadata
Created: 2018-04-14 19:01
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 | 306KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 45MB | 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/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C18H15NO/c1-19-13-5-4-7-17(19)15-11-9-14(10-12-15)16-6-2-3-8-18(16)20/h2-13H,1H3/b16-14-,17-15- |
inchikey | OQBUMNAQOONCGO-RYOQUFEFSA-N |