DOI: 10.14469/hpc/14675 Metadata

Created: 2024-10-13 08:12

Last modified: 2024-10-16 07:49

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
HME.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
HME.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	16MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry
Rawbinaryarray.baf	33MB	chemical/x-rawbinaryarray	Raw Binary Array File

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-315.205276
inchi	InChI=1S/2C4H9/c2*1-4(2)3/h2*1-3H3
inchi	InChI=1S/C8H18/c1-3-5-12-10-2-4-6(11-9-1)14-15-7(3)17-18-8(4)16-13-5/h5-8H,1-2H2/t5-,6-,7+,8+/m1/s1
inchi	InChI=1S/2C4H9/c2*1-4(2)3/h2*1-3H3
inchikey	VDBXOMYDJYKHAD-NGJRWZKOSA-N
inchikey	CUMNQEYIQVFECE-UHFFFAOYSA-N

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