DOI: 10.14469/hpc/4509 Metadata

Created: 2018-06-21 09:06

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	16MB	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/C4H10B2O4.C3H7NO.C2H4O2.CH5N/c1-4(7)9-6(3)10-5(2)8;1-3(5)4-2;1-2(3)4;1-2/h8H,1-3H3;1-2H3,(H,4,5);1H3,(H,3,4);2H2,1H3
inchi	InChI=1S/C7H17B2NO5.C2H4O2.CH5N/c1-6(10-5)13-9(4,14-7(2)11)15-8(3)12;1-2(3)4;1-2/h10,12H,1-5H3;1H3,(H,3,4);2H2,1H3
inchi	InChI=1S/C4H10B2O4.C3H7NO.C2H4O2.CH5N/c1-4(7)9-6(3)10-5(2)8;1-3(5)4-2;1-2(3)4;1-2/h8H,1-3H3;1-2H3,(H,4,5);1H3,(H,3,4);2H2,1H3
inchikey	GYEVSVOOMQQSPZ-UHFFFAOYSA-N
inchikey	VFQVTTRBCCHPBL-UHFFFAOYSA-N
inchikey	GYEVSVOOMQQSPZ-UHFFFAOYSA-N

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