DOI: 10.14469/hpc/10826 Metadata

Created: 2022-08-08 06:43

Last modified: 2022-08-08 12:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

Filename	Size	Type	Description
checkpoint-28.gjf	1KB	chemical/x-gaussian-input	Gaussian input file
checkpoint-28.log	3MB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	1MB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
opt.cml	2KB	chemical/x-cml	Optimised geometry
formic+oxetane_tot_ener.svg	117KB	image/svg+xml	IRC, energy profile
formic+oxetane-DM.svg	117KB	image/svg+xml	IRC, dipole moment response

Member of collection / collaboration

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

Subject Keywords

Keyword	Value
inchi	InChI=1S/C5H8O3.CH2O2/c6-5(7)1-4-2-8-3-4;2-1-3/h4H,1-3H2,(H,6,7);1H,(H,2,3)
inchi	InChI=1S/C5H8O3.CH2O2/c1-4(3-6)2-5(7)8;2-1-3/h4,6H,1-3H2;1H,(H,2,3)/t4-;/m0./s1
inchi	InChI=1S/C5H8O3.CH2O2/c6-5(7)1-4-2-8-3-4;2-1-3/h4H,1-3H2,(H,6,7);1H,(H,2,3)
inchikey	DURXEFRGUZCXHB-UHFFFAOYSA-N
inchikey	GRXDVZBPUZJPMW-WCCKRBBISA-N
inchikey	DURXEFRGUZCXHB-UHFFFAOYSA-N

Edit