Oxetane, H-bonded dimer, wB97XD/Def2-SVPP, C2 G = -840.897595
DOI: 10.14469/hpc/10872 Metadata
Created: 2022-08-16 08:39
Last modified: 2022-08-18 09:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| oxetane-dimer-gs 2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| oxetane-dimer-gs 2.log | 525KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| oxetane-dimer-840.781936=72.6.log | 999KB | chemical/x-gaussian-log | Gaussian log file, Saddle=2 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10820 | Unexpected Isomerization of Oxetane-Carboxylic Acids |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -840.897595 |
| inchi | InChI=1S/2C5H8O3/c2*6-5(7)1-4-2-8-3-4/h2*4H,1-3H2,(H,6,7) |
| inchi | InChI=1S/C10H16O6/c11-9-1-7-3-15(4-7)18-14-10(12)2-8-5-16(6-8)17-13-9/h7-8H,1-6H2 |
| inchi | InChI=1S/2C5H8O3/c2*6-5(7)1-4-2-8-3-4/h2*4H,1-3H2,(H,6,7) |
| inchikey | KPVJGJSBYFSJKU-UHFFFAOYSA-N |
| inchikey | ORDYTGUETDYMJJ-UHFFFAOYSA-N |