DOI: 10.14469/hpc/4464 Metadata

Created: 2018-06-14 10:51

Last modified: 2021-04-21 09:26

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	5MB	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.

Associated DOIs

Current dataset ...	DOI	Description
References	10.14469/hpc/1954	Bound amide

Subject Keywords

Keyword	Value
inchi	InChI=1S/C4H10B2O4.C3H7NO.C2H4O2.CH5N/c1-4-8-5(2)10-6(3,7)9-4;1-3(5)4-2;1-2(3)4;1-2/h7H,1-3H3;1-2H3,(H,4,5);1H3,(H,3,4);2H2,1H3
inchi	InChI=1S/C10H26B2N2O7/c1-8(14(7)22-13-6)18-23-21(24-19-10(3)16)12(5)20-11(4)17-9(2)15/h13H2,1-7H3
inchi	InChI=1S/C4H10B2O4.C3H7NO.C2H4O2.CH5N/c1-4-8-5(2)10-6(3,7)9-4;1-3(5)4-2;1-2(3)4;1-2/h7H,1-3H3;1-2H3,(H,4,5);1H3,(H,3,4);2H2,1H3
inchikey	HKVWHCYJVWFYBV-UHFFFAOYSA-N
inchikey	VPFJBXLNVGEOHA-UHFFFAOYSA-N
inchikey	HKVWHCYJVWFYBV-UHFFFAOYSA-N

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