DOI: 10.14469/hpc/12713 Metadata

Created: 2023-06-22 09:55

Last modified: 2023-06-23 05:58

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	6MB	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-2nd-order1.svg	97KB	image/svg+xml	Dihedral scan 20-19-2-11 using optimised geometry for @nd order saddle point for OH-C rotation
pinacol-2nd-order1_rms_gnorm.svg	91KB	image/svg+xml	Gradient norm for Dihedral scan 20-19-2-11 using optimised geometry for 2nd order saddle point for OH-C rotation

Member of collection / collaboration

DOI	Description
10.14469/hpc/12683	Spivey

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H13O/c1-5(7)6(2,3)4/h7H,1-4H3
inchi	InChI=1S/C6H13O/c1-5(2)4-6(5,3)7/h7H,1-4H3/t6-/m0/s1
inchi	InChI=1S/C6H13O/c1-5(7)6(2,3)4/h7H,1-4H3
inchikey	CPFGJIQCXGKWNB-UHFFFAOYSA-N
inchikey	ZTGKFHFDRTYMGY-LURJTMIESA-N
inchikey	CPFGJIQCXGKWNB-UHFFFAOYSA-N

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