DOI: 10.14469/hpc/4516 Metadata

Created: 2018-06-24 21:17

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	15MB	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/C7H17B2NO5.C2H4O2.CH5N/c1-6-12-8(3)15-9(4,13-6)14-7(2,11)10-5;1-2(3)4;1-2/h10-11H,1-5H3;1H3,(H,3,4);2H2,1H3/t7-;;/m0../s1
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/C7H17B2NO5.C2H4O2.CH5N/c1-6-12-8(3)15-9(4,13-6)14-7(2,11)10-5;1-2(3)4;1-2/h10-11H,1-5H3;1H3,(H,3,4);2H2,1H3/t7-;;/m0../s1
inchikey	DRJYTDNWHWLZCH-KLXURFKVSA-N
inchikey	VFQVTTRBCCHPBL-UHFFFAOYSA-N
inchikey	DRJYTDNWHWLZCH-KLXURFKVSA-N

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