Cyclopropyl solvolysis coupled to WH, IRC
DOI: 10.14469/hpc/11086 Metadata
Created: 2022-08-28 17:38
Last modified: 2022-08-31 15:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
input.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 2MB | 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 |
---|---|
inchi | InChI=1S/C6H11.H2O/c1-4-5(2)6(4)3;/h4-5H,1-3H3;1H2/t4-,5+; |
inchikey | UYOVULUGLAFPBW-JEVYUYNZSA-N |