B3LYP/Def2-TZVPP, GD3BJ, TS chair OCH2Ph, trans G = -1796.676682, 2nd step G = -1796.676291 Dispersion -0.0957175063 DDisp -2.24 kcal/mol
DOI: 10.14469/hpc/14603 Metadata
Created: 2024-09-03 09:31
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-19-7-4.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-19-7-4.log | 99KB | 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 |
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/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 |