KIXFOO
DOI: 10.14469/hpc/2481 Metadata
Created: 2017-04-18 07:02
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 715KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 155MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 7KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 5MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C27H24BF10N/c1-13(2)9-10-28(16-18(29)22(33)26(37)23(34)19(16)30,17-20(31)24(35)27(38)25(36)21(17)32)14-7-6-8-15(14)39-11-4-3-5-12-39/h14-15,39H,1,3-8,11-12H2,2H3/t14-,15-/m0/s1 |
inchikey | JFPQZTGYYQKABO-GJZGRUSLSA-N |