DOI: 10.14469/hpc/4562 Metadata

Created: 2018-07-04 07:09

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	462KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	48MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	6KB	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/C5H14B2NO3.C3H7NO.C2H3O2.CH5N/c1-5-10-6(2)8(4)7(3,9)11-5;1-3(5)4-2;1-2(3)4;1-2/h9H2,1-4H3;1-2H3,(H,4,5);1H3;2H2,1H3
inchi	InChI=1S/C5H12B2NO2.C3H7NO.C2H3O2.CH5N.H2O/c1-5-9-6(2)8(4)7(3)10-5;1-3(5)4-2;1-2(3)4;1-2;/h1-4H3;1-2H3,(H,4,5);1H3;2H2,1H3;1H2
inchikey	BAKFCSAALJSUNN-UHFFFAOYSA-N
inchikey	PBWLFPXAXRCPPE-UHFFFAOYSA-N

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