I. I7, D5h, Def2-QZVPPD, B3LYP
DOI: 10.14469/hpc/3167 Metadata
Created: 2017-10-09 17:10
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 | 5KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 21MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 992 | 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/I2.6I/c1-2;;;;;; |
inchi | InChI=1S/I8/c1-8(2,3,4,5,6)7 |
inchi | InChI=1S/I2.6I/c1-2;;;;;; |
inchikey | CNHJMDNVZJVLEC-UHFFFAOYSA-N |
inchikey | RXCXXKGXHMQUBE-UHFFFAOYSA-N |
inchikey | CNHJMDNVZJVLEC-UHFFFAOYSA-N |