B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl trans with t-butyl group equatorial, G = -1608.268690, DG = 1.8 (-1608.264075 alt pi-face trans, -1608.271559 cis) IRC ==> 2nd step G = -1608.266205, IRC
DOI: 10.14469/hpc/13878 Metadata
Created: 2024-02-25 11:42
Last modified: 2024-04-21 17:45
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-10 2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-10 2.log | 7MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-10.fchk | 30MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 58MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13645 | Spirocyclic-azetidines, R = t-Butyl |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C12H20ClNO3S/c1-11(2,3)9-4-6-12(7-5-9)8-10(15)14(12)18(13,16)17/h9H,4-8H2,1-3H3/t9-,12- |
| inchi | InChI=1S/C12H20ClNO3S/c1-12(2,3)10-6-4-9(5-7-10)8-11(15)14-18(13,16)17/h10H,4-8H2,1-3H3 |
| inchi | InChI=1S/C12H20ClNO3S/c1-11(2,3)9-4-6-12(7-5-9)8-10(15)14(12)18(13,16)17/h9H,4-8H2,1-3H3/t9-,12- |
| inchikey | XDEDHJGJMLCBCQ-OTCDBFHCSA-N |
| inchikey | QGQALDPWVXNRTF-UHFFFAOYSA-N |
| inchikey | XDEDHJGJMLCBCQ-OTCDBFHCSA-N |