Computed relative free energies of cyclic chiral lactols
DOI: 10.14469/hpc/5100 Metadata
Created: 2019-03-12 09:52
Last modified: 2020-01-10 10:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian calculations, using an ultrafine pruned (99,590) grid quadrature (with lowest free energy examples recomputed at the larger superfinegrid pruned 175,974 grid sizes). Other keywords b3lyp scrf=(cpcm,solvent=chloroform) empiricaldispersion=gd3bj integral=(acc2e=12,grid=ultrafine) def2tzvpp
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 1-5.svg | 25KB | image/svg+xml | Structures 1-5 |
| Free-energies.xls | 23KB | application/vnd.ms-excel | Computed Boltzmann populations |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5977 | Understanding the Diastereopreference of Intermediates in Aminocatalysis: Application to the Chiral Resolution of Lactols |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/5086 | (S,R,R,S), methyl equatorial, N axial +BJ -1625.867462 |
| 10.14469/hpc/5087 | (R,R,R,S), methyl axial, N ax +BJ -1625.861260 |
| 10.14469/hpc/5096 | (S,S,R,S), methyl axial, N ax +BJ -1625.848145 |
| 10.14469/hpc/5097 | (R,S,R,S), methyl equatorial, N ax +BJ -1625.858016 |
| 10.14469/hpc/5103 | (R,S,R,S), methyl axial, N eq +BJ -1625.863060 |
| 10.14469/hpc/5085 | (S,R,R,S), methyl axial, N eq +BJ -1625.870515 |
| 10.14469/hpc/5090 | (R,R,R,S), methyl equatorial, N eq +BJ -1625.875003 |
| 10.14469/hpc/6047 | (S,R,S), methyl axial, N eq +BJ superfine grid -1625.870495 |
| 10.14469/hpc/6045 | (R,R,S), methyl equatorial, N eq +BJ Superfine grid -1625.875084 |
| 10.14469/hpc/6654 | (S,S,S), methyl equatorial, N eq +BJ superfine grid -1625.871195 |
| 10.14469/hpc/6041 | (S,S,S), methyl equatorial, N eq +BJ, -1625.871087 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/5077 | 1. (S,S), N ax |
| References | 10.14469/hpc/5079 | 1. (S,S), N eq |
| References | 10.14469/hpc/5082 | 1. (R,S), N ax |
| References | 10.14469/hpc/5083 | 1. (R,S), N eq |
| References | 10.14469/hpc/6273 | FAIR Data table. Computed relative free energies of cyclic chiral lactols |
| References | https://doi.org/10.26434/chemrxiv.8864204.v5 | Popular Integration Grids Can Result in Large Errors in DFT-Computed Free Energies |