DOI: 10.14469/hpc/4494 Metadata

Created: 2018-06-18 06:13

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	43MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	5KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/4462	Computational catalysis: mechanistic reality checks.

Subject Keywords

Keyword	Value
inchi	InChI=1S/C7H16B2NO5.C2H4O2.CH6N/c1-6-11-8(3)13-7(2,10-5)14-9(4,12-6)15-8;1-2(3)4;1-2/h10H,1-5H3;1H3,(H,3,4);1-2H3
inchi	InChI=1S/C10H26B2N2O7/c1-8(15)18-23-21-10(3,14(7)22-13-6)19-11(4)16-9(2)17-12(21,5)20-11/h14H,13H2,1-7H3/t10-/m1/s1
inchi	InChI=1S/C7H16B2NO5.C2H4O2.CH6N/c1-6-11-8(3)13-7(2,10-5)14-9(4,12-6)15-8;1-2(3)4;1-2/h10H,1-5H3;1H3,(H,3,4);1-2H3
inchikey	LWUHMBJWYVFBIN-UHFFFAOYSA-N
inchikey	OARILTJKIPTILR-SNVBAGLBSA-N
inchikey	LWUHMBJWYVFBIN-UHFFFAOYSA-N

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