DOI: 10.14469/hpc/8591 Metadata

Created: 2021-07-21 10:31

Last modified: 2021-11-08 11:46

Author: Alexandre Dumon

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	695	chemical/x-gaussian-input	Gaussian input file
gaussian.log	36KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	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/9856	MP2/aug-cc-pvdz

Subject Keywords

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

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