Biotin sub fragment
DOI: 10.14469/hpc/9982 Metadata
Created: 2021-11-26 10:11
Last modified: 2021-11-26 14:39
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
10.2210_pdb3RY2_pdb_biotin3.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
10.2210_pdb3RY2_pdb_biotin3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 264MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 16KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C10H16N2O3S.2C9H9N.C7H8O.C3H8O.2C2H6O/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;2*1-7-6-10-9-5-3-2-4-8(7)9;1-6-2-4-7(8)5-3-6;1-3(2)4;2*1-2-3/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);2*2-6,10H,1H3;2-5,8H,1H3;3-4H,1-2H3;2*3H,2H2,1H3/t6-,7-,9-;;;;;;/m0....../s1 |
inchikey | ZWEHOAYJMFAGGI-OCNQJXNKSA-N |