B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, cis, G = -1796.671615 rot 2 -1796.675603 /-1796.676682 trans ==> alt pi-face, trans G = -1796.672195
DOI: 10.14469/hpc/13877 Metadata
Created: 2024-02-25 08:26
Last modified: 2024-04-21 16:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| spirocyclic-azetidines--OBn-cis-7-4-6-2-3-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| spirocyclic-azetidines--OBn-cis-7-4-6-2-3-2.log | 353KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 37MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 67MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13646 | Spirocyclic-azetidines, R = OCH2Ph (Benzyl) |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1796.672195 |
| inchi | InChI=1S/C15H18ClNO4S/c16-22(19,20)17-15(18)10-12-6-8-14(9-7-12)21-11-13-4-2-1-3-5-13/h1-5,14H,6-11H2 |
| inchikey | MIRWOKXWMRRMTK-UHFFFAOYSA-N |