TS, 3A2B new TS with more H-bonds, but less water lost=less entropy gained !, G = -3482.306021 (reactants -3,482.374351) DG = 42.9
DOI: 10.14469/hpc/15097 Metadata
Created: 2025-04-08 07:16
Last modified: 2025-04-08 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 3A2B-13.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| 3A2B-13.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 276MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 461MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14983 | Catalytic amidation: two boron + three amine |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3482.306021 |
| inchi | InChI=1S/C26H28B2Cl2N2O3.C14H14NO.C7H6O2.HO/c29-25-17-9-7-15-23(25)27(33,31-19-21-11-3-1-4-12-21)35-28(34,24-16-8-10-18-26(24)30)32-20-22-13-5-2-6-14-22;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;/h1-18,33-34H,19-20,31-32H2;1-10H,11,15H2;1-5H,(H,8,9);1H |
| inchikey | ZYHWTTLPJHOIHX-UHFFFAOYSA-N |