DOI: 10.14469/hpc/4630 Metadata

Created: 2018-08-17 16:31

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

Subject Keywords

Keyword	Value
inchi	InChI=1S/C14H16ClN3O4.H2O/c15-13(4-3-9-16-7-1-2-8-16)12-6-5-11(17(19)20)10-14(12)18(21)22;/h3,5-6,9-10,13H,1-2,4,7-8H2;1H2/b9-3+;/t13-;/m1./s1
inchi	InChI=1S/C7H4ClN2O4.C7H12N.H2O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-2-5-8-6-3-4-7-8;/h1-4H;2,5H,1,3-4,6-7H2;1H2
inchi	InChI=1S/C14H16ClN3O4.H2O/c15-13(4-3-9-16-7-1-2-8-16)12-6-5-11(17(19)20)10-14(12)18(21)22;/h3,5-6,9-10,13H,1-2,4,7-8H2;1H2/b9-3+;/t13-;/m1./s1
inchikey	NEKKJMRWPRSECX-DJOIFRODSA-N
inchikey	WAOHPXOLSLORIW-UHFFFAOYSA-N
inchikey	NEKKJMRWPRSECX-DJOIFRODSA-N

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