Int 4 in Two-BB-p-NMe2Ph mechanism, analogous to the single-B-p-NMe2Ph mechanism, G = -1716.980003
DOI: 10.14469/hpc/11778 Metadata
Created: 2022-11-11 10:57
Last modified: 2022-11-15 16:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3-7-2-2-8-5.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-3-10-12-7-3-2-2-9-2-14-4-8-3-3-7-2-2-8-5.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 19MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11700 | Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R' |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1716.980003 |
| inchi | InChI=1S/C31H37B2N3O4/c1-35(2)29-20-16-27(17-21-29)32(34-24-25-12-8-6-9-13-25)38-31(26-14-10-7-11-15-26)39-33(37-5,40-32)28-18-22-30(23-19-28)36(3)4/h6-23H,24,34H2,1-5H3 |
| inchikey | RTGOZRJZTCUFKR-UHFFFAOYSA-N |