DOI: 10.14469/hpc/8582 Metadata

Created: 2021-07-21 10:29

Last modified: 2021-11-28 10:18

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	3KB	chemical/x-gaussian-input	Gaussian input file
gaussian.log	114KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	1KB	application/xml	Optimised geometry
wavefunction.wfn	0	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/9863	Wb97xd/aug-pcSseq1

Subject Keywords

Keyword	Value
Gibbs_Energy	-526.636112
inchi	InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
inchikey	DTQVDTLACAAQTR-UHFFFAOYSA-N

Edit