DOI: 10.14469/hpc/12722 Metadata

Created: 2023-06-24 06:47

Last modified: 2023-06-26 17:47

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.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-9.log	704KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	3MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	8MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/12683	Spivey

Subject Keywords

Keyword	Value
Gibbs_Energy	-269.992402
inchi	InChI=1S/C3H7O.H2O/c1-3(2)4;/h3-4H,1H2,2H3;1H2/t3-;/m1./s1
inchikey	ULDIABNOAUBTEE-AENDTGMFSA-N

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