B3LYP/Def2-TZVPP, GD3BJ, TS chair COEt cis, G = -1643.032078 ==> Step 2, G = -1643.029821
DOI: 10.14469/hpc/13674 Metadata
Created: 2024-01-21 08:03
Last modified: 2024-02-01 14:37
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-12-4-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-12-4-3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-12.fchk | 26MB | 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/13647 | Spirocyclic-azetidines, R = COEt |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1643.029821 |
| inchi | InChI=1S/C11H16ClNO4S/c1-2-10(14)9-5-3-8(4-6-9)7-11(15)13-18(12,16)17/h9H,2-7H2,1H3 |
| inchikey | SCVZAVZKGQRYGU-UHFFFAOYSA-N |