NC synthesis, reactant
DOI: 10.14469/hpc/5604 Metadata
Created: 2019-05-04 07:25
Last modified: 2019-05-04 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 10KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 872KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | 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/C6H5.CIN.BF4/c1-2-4-6-5-3-1;1-3-2;2-1(3,4)5/h1-5H;; |
inchi | InChI=1S/C7H5BF4IN/c1-14-13(12-8(9,10)11)7-5-3-2-4-6-7/h2-6H |
inchi | InChI=1S/C6H5.CIN.BF4/c1-2-4-6-5-3-1;1-3-2;2-1(3,4)5/h1-5H;; |
inchikey | IYEYJOLUYRTTGP-UHFFFAOYSA-N |
inchikey | XVGXFUYLAFWLKG-UHFFFAOYSA-N |
inchikey | IYEYJOLUYRTTGP-UHFFFAOYSA-N |