DOI: 10.14469/hpc/13665 Metadata

Created: 2024-01-20 07:23

Last modified: 2024-04-21 16:19

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-14.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-14.log	7MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-14.fchk	30MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	5KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	58MB	chemical/x-rawbinaryarray	Raw Binary Array File
R=tBu_Energy.svg	102KB	image/svg+xml	IRC Energy profile
R-tBu-DM.svg	107KB	image/svg+xml	IRC Dipole moment profile

Member of collection / collaboration

DOI	Description
10.14469/hpc/13645	Spirocyclic-azetidines, R = t-Butyl

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13662	IRC part 1

Subject Keywords

Keyword	Value
inchi	InChI=1S/C12H20ClNO3S/c1-12(2,3)10-6-4-9(5-7-10)8-11(15)14-18(13,16)17/h10H,4-8H2,1-3H3
inchi	InChI=1S/C11H20.CClNO3S/c1-9-5-7-10(8-6-9)11(2,3)4;2-7(5,6)3-1-4/h10H,1,5-8H2,2-4H3;
inchi	InChI=1S/C12H20ClNO3S/c1-12(2,3)10-6-4-9(5-7-10)8-11(15)14-18(13,16)17/h10H,4-8H2,1-3H3
inchikey	QGQALDPWVXNRTF-UHFFFAOYSA-N
inchikey	LVLCZOMHMHWLJF-UHFFFAOYSA-N
inchikey	QGQALDPWVXNRTF-UHFFFAOYSA-N

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