TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => + extra water rotamer 1 G = -3152.442586 ==> G = -3152.443029 IRC
DOI: 10.14469/hpc/12019 Metadata
Created: 2022-12-13 07:48
Last modified: 2025-03-02 17:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-18.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-18.log | 4MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-18.fchk | 30MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 12KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 49MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C19H19B2Cl2NO3.C14H14NO.C7H5O2.H2O/c22-18-12-6-4-10-16(18)20(25)27-21(26,17-11-5-7-13-19(17)23)24-14-15-8-2-1-3-9-15;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-13,25-26H,14,24H2;1-10H,11,15H2;1-5H;1H2 |
| inchikey | XYXNTEBZGPOVSX-UHFFFAOYSA-N |