DOI: 10.14469/hpc/4466 Metadata

Created: 2018-06-15 07:00

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	32MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	4KB	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/c1-4-8-5(2)10-6(3,7)9-4;1-3(5)4-2;1-2(3)4/h7H,1-3H3;1-2H3,(H,4,5);1H3,(H,3,4)
inchi	InChI=1S/C9H21B2NO7/c1-7(13)12(6)20-19(9(3)15)21-18-11(5)17-10(4)16-8(2)14/h18H,1-6H3
inchi	InChI=1S/C4H10B2O4.C3H7NO.C2H4O2/c1-4-8-5(2)10-6(3,7)9-4;1-3(5)4-2;1-2(3)4/h7H,1-3H3;1-2H3,(H,4,5);1H3,(H,3,4)
inchikey	MTUBRASLMQBSEZ-UHFFFAOYSA-N
inchikey	XBJZYIJEFKKSOQ-UHFFFAOYSA-N
inchikey	MTUBRASLMQBSEZ-UHFFFAOYSA-N

Edit