QACSUI02
DOI: 10.14469/hpc/12565 Metadata
Created: 2023-05-19 17:12
Last modified: 2023-05-19 18:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
QACSUI02.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
QACSUI02.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 82MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 7KB | chemical/x-cml | Optimised geometry |
Rawbinaryarray.baf | 142MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1845.526977 |
inchi | InChI=1S/3C3H6N6.C3H3N3O3/c3*4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h3*4H2,(H4,5,6,9);(H3,4,5,6,7,8,9) |
inchi | InChI=1S/C12H24N21O3/c13-1-16-4-22-37-34-10-31-11-33-12-32(10)44-29-6(24-39-34)18-2(14)20-8(29)26-41-36(12)42-27-9-21-3(15)19-7(30(9)45-33)25-40-35(11)38-23-5(17-1)28(4)43-31/h10-12H,(H4,13,16,17,22,23)(H4,14,18,20,24,26)(H4,15,19,21,25,27) |
inchi | InChI=1S/3C3H6N6.C3H3N3O3/c3*4-1-7-2(5)9-3(6)8-1;7-1-4-2(8)6-3(9)5-1/h3*4H2,(H4,5,6,9);(H3,4,5,6,7,8,9) |
inchikey | HBGDENAYVOIERL-UHFFFAOYSA-N |
inchikey | SNTAKUMRQODRHT-UHFFFAOYSA-N |