TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP rotamer 11 G = -3946.912220
DOI: 10.14469/hpc/12415 Metadata
Created: 2023-03-24 09:15
Last modified: 2025-03-02 16:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 2998 2-12-6-8-8-7-6-5-6-2-2.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| 2998 2-12-6-8-8-7-6-5-6-2-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 270MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3946.912220 |
| inchi | InChI=1S/C39H37B3Cl3N2O5.C7H5O2.H2O/c43-36-25-13-10-22-33(36)40(49)51-41(34-23-11-14-26-37(34)44)52-42(35-24-12-15-27-38(35)45,47-29-31-18-6-2-7-19-31)50-39(48,32-20-8-3-9-21-32)46-28-30-16-4-1-5-17-30;8-7(9)6-4-2-1-3-5-6;/h1-27,49-50H,28-29,46-47H2;1-5H;1H2/t39-;;/m0../s1 |
| inchikey | WGCSYUQTEVNBDM-FUWCLIFTSA-N |