DOI: 10.14469/hpc/4493 Metadata

Created: 2018-06-17 19:59

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	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	42MB	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/C6H12B2O5.C2H4O2.2CH5N/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-2(3)4;2*1-2/h1-4H3;1H3,(H,3,4);2*2H2,1H3
inchi	InChI=1S/C10H26B2N2O7/c1-8-15-11(4)17-9(2)18-12(5,16-8)21(11)24-13(6)22-19-10(3)20-23-14(7)25-21/h13H,1-7H3
inchi	InChI=1S/C6H12B2O5.C2H4O2.2CH5N/c1-5-9-7(3)11-6(2)12-8(4,10-5)13-7;1-2(3)4;2*1-2/h1-4H3;1H3,(H,3,4);2*2H2,1H3
inchikey	VNPHPEJYXKUFLG-UHFFFAOYSA-N
inchikey	UZACALVKCOKVJJ-UHFFFAOYSA-N
inchikey	VNPHPEJYXKUFLG-UHFFFAOYSA-N

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