DOI: 10.14469/hpc/12712 Metadata

Created: 2023-06-22 07:04

Last modified: 2023-06-22 08:00

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-9-2-6.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-9-2-6.log	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-9.fchk	7MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	16MB	chemical/x-rawbinaryarray	Raw Binary Array File
pinacol-20-19-2-11.svg	86KB	image/svg+xml	Dihedral scan for 20-19-2-11 at optimised TS geometry showing energy
pinacol_rms_gnorm-20-19-2-11.svg	83KB	image/svg+xml	Dihedral scan for 20-19-2-11 at optimised TS geometry showing gradient norm
Pinacol-20-19-2-11.txt	3KB	text/plain	Dihedral scan for 20-19-2-11 at optimised TS geometry, energy vs dihedral

Member of collection / collaboration

DOI	Description
10.14469/hpc/12683	Spivey

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H13O/c1-5(2)6(3,4)7/h7H,1-4H3
inchikey	WXXMDUQDTFLYCD-UHFFFAOYSA-N

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