B3LYP/Def2-TZVPP, GD3BJ, TS chair CO2Et cis, rotamer 2, G =-1718.300968/-1718.301739 trans, ==> alt pi-face, trans G = -1718.297726
DOI: 10.14469/hpc/13867 Metadata
Created: 2024-02-22 07:38
Last modified: 2024-04-21 16:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| spirocyclic-azetidines-CO2Et-cis-rot2-1718.300968-2-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| spirocyclic-azetidines-CO2Et-cis-rot2-1718.300968-2-3.log | 286KB | chemical/x-gaussian-log | Gaussian log file |
| CO2Et.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 50MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13691 | Spirocyclic-azetidines, R = CO2Et |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13708 | Lower energy isomer |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1718.297726 |
| inchi | InChI=1S/C11H16ClNO5S/c1-2-18-11(15)9-5-3-8(4-6-9)7-10(14)13-19(12,16)17/h9H,2-7H2,1H3 |
| inchikey | DZIKPNUJTBXTQM-UHFFFAOYSA-N |