XONHIS
DOI: 10.14469/hpc/2596 Metadata
Created: 2017-05-30 15:26
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 | 15KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 570MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 16KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 20MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/2C22H28N2S4.4CH3.2Sn/c2*25-21(26)23(17-19-11-5-3-6-12-19)15-9-1-2-10-16-24(22(27)28)18-20-13-7-4-8-14-20;;;;;;/h2*3-8,11-14H,1-2,9-10,15-18H2,(H,25,26)(H,27,28);4*1H3;;/q;;;;;;2*+2/p-4 |
inchi | InChI=1S/2C22H29N2S4.4CH3.2Sn/c2*25-21(26)23(17-19-11-5-3-6-12-19)15-9-1-2-10-16-24(22(27)28)18-20-13-7-4-8-14-20;;;;;;/h2*3-8,11-14,25-26H,1-2,9-10,15-18H2,(H,27,28);4*1H3;;/q;;;;;;2*+3/p-6 |
inchi | InChI=1S/2C22H28N2S4.4CH3.2Sn/c2*25-21(26)23(17-19-11-5-3-6-12-19)15-9-1-2-10-16-24(22(27)28)18-20-13-7-4-8-14-20;;;;;;/h2*3-8,11-14H,1-2,9-10,15-18H2,(H,25,26)(H,27,28);4*1H3;;/q;;;;;;2*+2/p-4 |
inchikey | YCOWDDLDTIYHMU-UHFFFAOYSA-J |
inchikey | ZUOMIHTYBQQIBI-UHFFFAOYSA-H |
inchikey | YCOWDDLDTIYHMU-UHFFFAOYSA-J |