B3LYP/Def2-TZVPP, GD3BJ, reactant chair equatorial R= CO2Et, G = -541.219023
DOI: 10.14469/hpc/13706 Metadata
Created: 2024-01-27 10:13
Last modified: 2024-04-21 16:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| spirocyclic-azetidines-CO2Et 2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| spirocyclic-azetidines-CO2Et 2.log | 818KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 14MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13691 | Spirocyclic-azetidines, R = CO2Et |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -541.219023 |
| inchi | InChI=1S/C10H16O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h9H,2-7H2,1H3 |
| inchikey | DLVGFWIRQAUWDC-UHFFFAOYSA-N |