B3LYP/Def2-TZVPP, GD3BJ, TS chair t-butyl trans, alt pi-face, with t-butyl group equatorial, G = -1608.268690, DG = 1.8 higher than cis. Dispersion -0.0821610301
DOI: 10.14469/hpc/14605 Metadata
Created: 2024-09-03 09:33
Last modified: 2024-09-05 07:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-16-4.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-16-4.log | 93KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-16.fchk | 30MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14602 | “Angular” spirocyclic azetidines: synthesis, characterization, and evaluation in drug discovery. Dispersion contributions |
Subject Keywords
| Keyword | Value |
|---|---|
| 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/C11H20.CClNO3S/c1-9-5-7-10(8-6-9)11(2,3)4;2-7(5,6)3-1-4/h10H,1,5-8H2,2-4H3; |
| 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 |
| inchikey | QGQALDPWVXNRTF-UHFFFAOYSA-N |
| inchikey | LVLCZOMHMHWLJF-UHFFFAOYSA-N |
| inchikey | QGQALDPWVXNRTF-UHFFFAOYSA-N |