DOI: 10.14469/hpc/7372 Metadata

Created: 2020-09-02 07:55

Last modified: 2020-09-07 07:33

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	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	45MB	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/7385	The Willgerodt-Kindler reaction. Completing the Box set.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C16H23N2O2S.H3N/c1-2-4-14(5-3-1)15-16(18(15)8-12-20-13-9-18)21-17-6-10-19-11-7-17;/h1-5,15-16H,6-13H2;1H3/t15-,16+;/m0./s1
inchi	InChI=1S/C16H23N2O2S.H3N/c1-2-4-15(5-3-1)16(17-6-10-19-11-7-17)14-21-18-8-12-20-13-9-18;/h1-5,14,16H,6-13H2;1H3/t16-;/m1./s1
inchi	InChI=1S/C16H23N2O2S.H3N/c1-2-4-14(5-3-1)15-16(18(15)8-12-20-13-9-18)21-17-6-10-19-11-7-17;/h1-5,15-16H,6-13H2;1H3/t15-,16+;/m0./s1
inchikey	SYBWINNUYOJNRU-IDVLALEDSA-N
inchikey	NBEZJYKMEHOBDZ-PKLMIRHRSA-N
inchikey	SYBWINNUYOJNRU-IDVLALEDSA-N

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