UWOHUK
DOI: 10.14469/hpc/3202 Metadata
Created: 2017-10-24 17:08
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 | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 24MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 7KB | 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/C23H20BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35(24)8-4-1-5-9-35/h10-11H,1-9H2/t10-,11-/m1/s1 |
inchi | InChI=1S/C23H20BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35-8-4-1-5-9-35/h10-11H,1-9H2/t10-,11-/m1/s1 |
inchi | InChI=1S/C23H20BF10N/c25-14-12(15(26)19(30)22(33)18(14)29)24(13-16(27)20(31)23(34)21(32)17(13)28)10-6-2-3-7-11(10)35(24)8-4-1-5-9-35/h10-11H,1-9H2/t10-,11-/m1/s1 |
inchikey | BKXBVPAZGUNQFW-GHMZBOCLSA-N |
inchikey | IXOZWVVROQOGMA-GHMZBOCLSA-N |
inchikey | BKXBVPAZGUNQFW-GHMZBOCLSA-N |