proxyozone cycloreversion, TS, Def2-TZVPP, G = -323.504807, IRC
DOI: 10.14469/hpc/11283 Metadata
Created: 2022-10-06 20:46
Last modified: 2022-10-07 07:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
checkpoint-13.gjf | 979 | chemical/x-gaussian-input | Gaussian input file |
checkpoint-13.log | 843KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint-13.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C3H7NO2/c1-4-5-2-3-6-4/h2-3H2,1H3 |
inchi | InChI=1S/C2H5NO.CH2O/c1-3-4-2;1-2/h2H2,1H3;1H2 |
inchi | InChI=1S/C3H7NO2/c1-4-5-2-3-6-4/h2-3H2,1H3 |
inchikey | UQRZGHDSCLYXJL-UHFFFAOYSA-N |
inchikey | JASJAOTZPZVAIO-UHFFFAOYSA-N |
inchikey | UQRZGHDSCLYXJL-UHFFFAOYSA-N |