DOI: 10.14469/hpc/10833 Metadata

Created: 2022-08-09 12:06

Last modified: 2022-08-11 15:40

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-29.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-29.log	4MB	chemical/x-gaussian-log	Gaussian log file
checkpoint-29.fchk	9MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry

Member of collection / collaboration

DOI	Description
10.14469/hpc/10820	Unexpected Isomerization of Oxetane-Carboxylic Acids

Subject Keywords

Keyword	Value
inchi	InChI=1S/C6H7F3O3/c7-6(8,9)5-3(2-10)1-4(11)12-5/h3,5,10H,1-2H2/t3-,5-/m0/s1
inchi	InChI=1S/C6H7F3O3/c7-6(8,9)2-4(3-10)1-5(11)12/h2,4,10H,1,3H2/t4-/m1/s1
inchi	InChI=1S/C6H7F3O3/c7-6(8,9)5-3(2-10)1-4(11)12-5/h3,5,10H,1-2H2/t3-,5-/m0/s1
inchikey	PXABIGBGMCUZHU-UCORVYFPSA-N
inchikey	CIVIKQKMTTWFIN-SCSAIBSYSA-N
inchikey	PXABIGBGMCUZHU-UCORVYFPSA-N

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