DOI: 10.14469/hpc/4625 Metadata

Created: 2018-08-17 16:30

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	2KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	1MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	12MB	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/4642	Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding

Subject Keywords

Keyword	Value
Gibbs_Energy	-1544.825987
inchi	InChI=1S/C14H16N3O4.Cl.H2O/c18-16(19)11-3-4-12(14(8-11)17(20)21)13-7-10(13)9-15-5-1-2-6-15;;/h3-4,8-10,13H,1-2,5-7H2;;1H2/t10-,13+;;/m0../s1
inchi	InChI=1S/C14H18ClN3O5/c15-24-23-25-22-18(21)14-8-11(17(19)20)3-4-12(14)13-7-10(13)9-16-5-1-2-6-16/h3-4,8-10,13H,1-2,5-7H2/t10-,13+/m0/s1
inchi	InChI=1S/C14H16N3O4.Cl.H2O/c18-16(19)11-3-4-12(14(8-11)17(20)21)13-7-10(13)9-15-5-1-2-6-15;;/h3-4,8-10,13H,1-2,5-7H2;;1H2/t10-,13+;;/m0../s1
inchikey	KEIMNDHUNGCWHF-GXFFZTMASA-N
inchikey	TYNCLDCAIZMSBU-GRPAYIFSSA-N

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