ANUVUD
DOI: 10.14469/hpc/8681 Metadata
Created: 2021-07-26 17:52
Last modified: 2021-07-26 18:00
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 | 4MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 9KB | 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 | -1705.490787 |
inchi | InChI=1S/C25H39NO9/c1-6-26-20-24-13-9-12-14(31-2)10-23(29,16(13)17(12)33-4)25(26,30)19(34-5)18(24)22(11-27,21(28)35-20)8-7-15(24)32-3/h12-20,27,29-30H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,22+,23-,24+,25+/m1/s1 |
inchikey | VELNVPXNOKVVTC-VJKZSTDTSA-N |