Oxetane to lactone conversion, TS, G = -420.353782
DOI: 10.14469/hpc/10808 Metadata
Created: 2022-08-06 12:17
Last modified: 2022-08-06 14:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
oxetane-ts-2 2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
oxetane-ts-2 2-2.log | 276KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 875KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -420.353782 |
inchi | InChI=1S/C5H8O3/c1-4(3-6)2-5(7)8/h4,6H,1-3H2/t4-/m0/s1 |
inchi | InChI=1S/C5H8O3/c6-5(7)1-4-2-8-3-4/h4,8H,1-3H2 |
inchikey | KABIUZXGUVKFPX-BYPYZUCNSA-N |
inchikey | CZBGEBJIZSADCM-UHFFFAOYSA-N |
inchikey | KABIUZXGUVKFPX-BYPYZUCNSA-N |