Pinacol rearrangement, Def2-TZVPP, G = -387.949686 Me => H, with OH2 leaving group
DOI: 10.14469/hpc/12717 Metadata
Created: 2023-06-23 13:52
Last modified: 2023-06-26 17:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-9-2-7.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-9-2-7.log | 578KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-9.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 8MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12683 | Spivey |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -269.992423 |
| inchi | InChI=1S/C3H7O.H2O/c1-3(2)4;/h3-4H,1H2,2H3;1H2/t3-;/m1./s1 |
| inchikey | ULDIABNOAUBTEE-AENDTGMFSA-N |