TS7: o-Cl-Ph-B 3B + 3A, Def2-TZVPP, acyclic, G = -4197.420841, DG = 26.6 minus amine and acid G =-3449.547606 (Reactants -3,449.550556) DG = + 1.85
DOI: 10.14469/hpc/14994 Metadata
Created: 2025-02-21 15:11
Last modified: 2025-03-24 15:51
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-6-4.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-6-4.log | 11MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-6.fchk | 191MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 12KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 318MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14988 | Catalytic amidation: Thermodynamics of boroxine formation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3449.547606 |
| inchi | InChI=1S/C39H36B3Cl3N2O5/c43-36-25-13-10-22-33(36)40(49)51-42(35-24-12-15-27-38(35)45,47-29-31-18-6-2-7-19-31)52-41(34-23-11-14-26-37(34)44,46-28-30-16-4-1-5-17-30)50-39(48)32-20-8-3-9-21-32/h1-27,49H,28-29,46-47H2 |
| inchikey | PRMYDKVEPBORAJ-UHFFFAOYSA-N |