DOI: 10.14469/hpc/3601 Metadata

Created: 2018-02-08 08:29

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	4KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	9MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	2KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'
3601_tot_ener.svg	104KB	image/svg+xml	IRC
3601_DM.svg	108KB	image/svg+xml	IRC
3601_rms_gnorm.svg	106KB	image/svg+xml	IRC

Member of collection / collaboration

DOI	Description
10.14469/hpc/3627	Peracetic acid expoxidation of propene

Subject Keywords

Keyword	Value
inchi	InChI=1S/C3H6O.C2H4O2/c1-3-2-4-3;1-2(3)4/h3H,2H2,1H3;1H3,(H,3,4)/t3-;/m1./s1
inchi	InChI=1S/C3H6.C2H3O2.HO/c1-3-2;1-2(3)4;/h3H,1H2,2H3;1H3;1H
inchi	InChI=1S/C3H6O.C2H4O2/c1-3-2-4-3;1-2(3)4/h3H,2H2,1H3;1H3,(H,3,4)/t3-;/m1./s1
inchikey	NEJQEIMTVCPOMA-AENDTGMFSA-N
inchikey	MIOGMIRMITWRQV-UHFFFAOYSA-N
inchikey	NEJQEIMTVCPOMA-AENDTGMFSA-N

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