TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 14 (pi-facial H-bond added to rotamer 1) Def2-TZVPP, G = -4273.887707
DOI: 10.14469/hpc/12433 Metadata
Created: 2023-03-31 16:43
Last modified: 2025-03-02 16:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rotamer14-9-16-7.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| Rotamer14-9-16-7.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 355MB | 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 | -4273.887707 |
| inchi | InChI=1S/C32H32B3Cl3N2O4.C14H14NO.C7H5O2.H2O/c36-30-20-10-7-17-27(30)33(41)43-35(29-19-9-12-22-32(29)38,40-24-26-15-5-2-6-16-26)44-34(42,28-18-8-11-21-31(28)37)39-23-25-13-3-1-4-14-25;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;/h1-22,41-42H,23-24,39-40H2;1-10H,11,15H2;1-5H;1H2 |
| inchikey | VSQAMVWVIDUKBQ-UHFFFAOYSA-N |