DOI: 10.14469/hpc/10358 Metadata

Created: 2022-04-13 15:05

Last modified: 2022-04-17 09:24

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
RAKQOJ-2-2.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
RAKQOJ-2-2.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	37MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	3KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10368	Geometries of proton transfers: modelled using total energy or free energy?

Subject Keywords

Keyword	Value
Gibbs_Energy	-2893.380062
inchi	InChI=1S/C6Cl5O.C6H8N/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-6-2-4-7-5-3-6/h;2-5,7H,1H3
inchi	InChI=1S/C12H8Cl5NO/c1-6-2-4-18(5-3-6)20-19-12-10(16)8(14)7(13)9(15)11(12)17/h2-5H,1H3
inchi	InChI=1S/C6Cl5O.C6H8N/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-6-2-4-7-5-3-6/h;2-5,7H,1H3
inchikey	PJCBETKJTPARJO-UHFFFAOYSA-N
inchikey	IGTIFZONHRKOLZ-UHFFFAOYSA-N

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