Erroneous read. Read -1 instead of 14845608. fd = 4 g_read Kekulene, b3lyp+GD3BJ/Def2-TZVPP, C
DOI: 10.14469/hpc/6229 Metadata
Created: 2019-10-20 14:55
Last modified: 2019-11-13 08:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 60KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 0 | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 0 | 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/C54H18/c1-2-20-14-22-5-6-24-16-26-9-11-29-18-30-12-10-28-17-27-8-7-25-15-23-4-3-21-13-19(1)31-32(20)44-34(22)36(24)46-39(26)41(29)48-42(30)40(28)47-38(27)37(25)45-35(23)33(21)43(31)49-50(44)52(46)54(48)53(47)51(45)49/h1-18H |
| inchikey | ICKDBJSKNOTKDQ-UHFFFAOYSA-N |