QACSUI02

DOI: 10.14469/hpc/12565 Metadata

Created: 2023-05-19 17:12

Last modified: 2023-05-19 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/333 blog

Subject Keywords

KeywordValue
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

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