DOI: 10.14469/hpc/14240 Metadata

Created: 2024-05-05 07:18

Last modified: 2024-05-05 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
COLRUT-formic-2-2-2-2.gjf	594	chemical/x-gaussian-input	Gaussian input file
COLRUT-formic-2-2-2-2.log	147KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	2MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	1KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/14236	Exploring Methanetriol - "the Formation of an Impossible Molecule"

Subject Keywords

Keyword	Value
Gibbs_Energy	-526.872004
inchi	InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
inchikey	DTQVDTLACAAQTR-UHFFFAOYSA-N

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