DOI: 10.14469/hpc/7684 Metadata

Created: 2020-12-19 11:18

Last modified: 2020-12-19 20:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	6KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	782KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	11MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	3KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
Gibbs_Energy	-911.457420
inchi	InChI=1S/C6H5O.C6H5.C2I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3/h1-5H;1-5H;
inchi	InChI=1S/C14H10IO/c1-2-6-11(7-3-1)15-14-10-17(14)13-9-5-4-8-12(13)16-15/h1-9H
inchi	InChI=1S/C6H5O.C6H5.C2I/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-3/h1-5H;1-5H;
inchikey	HAUUPGASRYHPNJ-UHFFFAOYSA-N
inchikey	UJAAVZOYWCJZGA-UHFFFAOYSA-N

Edit