DOI: 10.14469/hpc/4628 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	619KB	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
Gibbs_Energy	-1544.811180
inchi	InChI=1S/C7H5ClN2O4.C4H9N.C3H4O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-2-4-5-3-1;1-2-3-4/h1-3H,4H2;5H,1-4H2;2-3H,1H2
inchi	InChI=1S/C14H18ClN3O5/c1-2-9-23(25-16-7-3-4-8-16)24-14(15)12-6-5-11(17(19)20)10-13(12)18(21)22/h2,5-6,9-10,14H,1,3-4,7-8H2/t14-/m1/s1
inchi	InChI=1S/C7H5ClN2O4.C4H9N.C3H4O/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-2-4-5-3-1;1-2-3-4/h1-3H,4H2;5H,1-4H2;2-3H,1H2
inchikey	GJFZYXDRSMFXQJ-CQSZACIVSA-N
inchikey	WVHWQGANDZMDFH-UHFFFAOYSA-N

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