IFEJUA
DOI: 10.14469/hpc/8080 Metadata
Created: 2021-04-11 08:26
Last modified: 2021-04-15 06:31
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 47MB | 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 |
---|---|
Gibbs_Energy | -1503.528853 |
inchi | InChI=1S/C10H17O2.CF3O3S/c1-11-8-2-4-9-6-7-10(12-9)5-3-8;2-1(3,4)8(5,6)7/h9-10H,2-7H2,1H3;/t9-,10+; |
inchi | InChI=1S/C11H17F3O5S/c12-11(13,14)20(15)17-21-6-16-10-4-3-7-1-2-8(19(7)10)5-9(10)22-18-20/h7-9H,1-6H2/t7-,8+,9+,10-/m1/s1 |
inchi | InChI=1S/C10H17O2.CF3O3S/c1-11-8-2-4-9-6-7-10(12-9)5-3-8;2-1(3,4)8(5,6)7/h9-10H,2-7H2,1H3;/t9-,10+; |
inchikey | NLTSJGCHKKLZDB-XFWSIPNHSA-N |
inchikey | CXQKZGOCKCEYRU-JMVWIVNTSA-N |