DOI: 10.14469/hpc/13661 Metadata

Created: 2024-01-19 18:29

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-5-3.gjf	2KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-5-3.log	2MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-5.fchk	19MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	4KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	33MB	chemical/x-rawbinaryarray	Raw Binary Array File
R=Me-energy.svg	95KB	image/svg+xml	IRC energy profile
R=Me-DM.svg	101KB	image/svg+xml	IRC Dipole profile
R=Me-C15-C19.svg	108KB	image/svg+xml	C-C bond length profile
R=Me-C18-N3.svg	95KB	image/svg+xml	C-N bond length profile

Member of collection / collaboration

DOI	Description
10.14469/hpc/13644	Spirocyclic azetidines, R = Me

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/13619	IRC part 1
References	10.14469/hpc/13630	IRC with incorrect phase

Subject Keywords

Keyword	Value
inchi	InChI=1S/C9H14ClNO3S/c1-7-2-4-9(5-3-7)6-8(12)11(9)15(10,13)14/h7H,2-6H2,1H3/t7-,9+
inchi	InChI=1S/C9H14ClNO3S/c1-7-2-4-8(5-3-7)6-9(12)11-15(10,13)14/h7H,2-6H2,1H3
inchi	InChI=1S/C9H14ClNO3S/c1-7-2-4-9(5-3-7)6-8(12)11(9)15(10,13)14/h7H,2-6H2,1H3/t7-,9+
inchikey	NDXSWLSEJISKEF-OTSSQURYSA-N
inchikey	AUQWLSCDMYGZGQ-UHFFFAOYSA-N
inchikey	NDXSWLSEJISKEF-OTSSQURYSA-N

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