DOI: 10.14469/hpc/10434 Metadata

Created: 2022-05-08 21:49

Last modified: 2022-05-11 08:29

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
MEPHPY01-2-3-10-2-2-3-2.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
MEPHPY01-2-3-10-2-2-3-2.log	5MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	26MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	12KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-1984.218379
inchi	InChI=1S/C10H11N2.2C10H10N2.C10H9N2/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7,11-12H,1H3;2*2-7H,1H3,(H,11,12);2-7H,1H3
inchi	InChI=1S/C40H40N8/c1-29-25-37(33-17-9-5-10-18-33)45-41(29)49-42-30(2)26-38(34-19-11-6-12-20-34)46(42)51-44-32(4)28-40(36-23-15-8-16-24-36)48(44)52-47-39(27-31(3)43(47)50-45)35-21-13-7-14-22-35/h5-28H,1-4H3
inchi	InChI=1S/C10H11N2.2C10H10N2.C10H9N2/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7,11-12H,1H3;2*2-7H,1H3,(H,11,12);2-7H,1H3
inchikey	DTKYFVBSLVJZHD-UHFFFAOYSA-N
inchikey	IAIVVFJNZSZYNF-UHFFFAOYSA-N

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