DOI: 10.14469/hpc/7343 Metadata

Created: 2020-08-17 08:30

Last modified: 2020-08-27 07:55

Author: Henry Rzepa

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	36MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	11MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	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/C16H22N2O2S.H4N/c1-2-4-15(5-3-1)16(17-6-10-19-11-7-17)14-21-18-8-12-20-13-9-18;/h1-5,14H,6-13H2;1H4/b16-14+;
inchi	InChI=1S/C16H26N3O2S/c17-23-16(15-4-2-1-3-5-15,18-6-10-20-11-7-18)14-22-19-8-12-21-13-9-19/h1-5,14H,6-13H2,17H3/t16-/m0/s1
inchi	InChI=1S/C16H22N2O2S.H4N/c1-2-4-15(5-3-1)16(17-6-10-19-11-7-17)14-21-18-8-12-20-13-9-18;/h1-5,14H,6-13H2;1H4/b16-14+;
inchikey	SFUOGGBTHSQPMN-BACBYAOASA-N
inchikey	ZVJDYCWWQAIEER-INIZCTEOSA-N
inchikey	SFUOGGBTHSQPMN-BACBYAOASA-N

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