DOI: 10.14469/hpc/10825 Metadata

Created: 2022-08-07 20:28

Last modified: 2022-08-08 09:47

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-27-5-11.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-27-5-11.log	792KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-577.387151
inchi	InChI=1S/C9H16O3/c1-6(2)7(5-8(10)11)9(3,4)12/h7,12H,5H2,1-4H3/t7-/m1/s1
inchi	InChI=1S/C6H10O2.C3H6O/c1-5(2)3-4-6(7)8;1-3(2)4/h3H,4H2,1-2H3,(H,7,8);1-2H3
inchi	InChI=1S/C9H16O3/c1-6(2)7(5-8(10)11)9(3,4)12/h7,12H,5H2,1-4H3/t7-/m1/s1
inchikey	BFZVEQIIABORSY-UHFFFAOYSA-N
inchikey	ZXNFWYUSMVYWOS-SSDOTTSWSA-N

Edit