DOI: 10.14469/hpc/10422 Metadata

Created: 2022-05-06 16:49

Last modified: 2022-05-07 16:06

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-14-4-2-2-4-5.gjf	5KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-14-4-2-2-4-5.log	4MB	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/10406	3-Methyl-5-phenylpyrazole: a crystallographic enigma?

Subject Keywords

Keyword	Value
Gibbs_Energy	-1984.448360
inchi	InChI=1S/4C10H10N2/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9/h4*2-7H,1H3,(H,11,12)
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/4C10H10N2/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9/h4*2-7H,1H3,(H,11,12)
inchikey	DTKYFVBSLVJZHD-UHFFFAOYSA-N
inchikey	OHGHCMAUVPURFW-UHFFFAOYSA-N

Edit