ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9, (lowest cyclic) IRC forward
DOI: 10.14469/hpc/15004 Metadata
Created: 2025-02-26 05:12
Last modified: 2025-03-25 13:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS7-cyclic-IRC.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| TS7-cyclic-IRC.log | 5MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 339MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 16KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 570MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| TS3B3N-cyclic_ener.svg | 91KB | image/svg+xml | IRC Energy profile |
| TS3B3N-cyclic-BLC=O.svg | 97KB | image/svg+xml | IRC C=O bond length profile (spectator bond) |
| TS3B3N-cyclic-BLC-N.svg | 86KB | image/svg+xml | IRC C-N length profile (making bond) |
| TS3B3N-cyclic-BLC-O.svg | 83KB | image/svg+xml | IRC C-O profile ( reaking bond) |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15076 | Catalytic amidation: ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G =-4197.420062, DG = 26.9, (lowest cyclic, Reactants -4,197.462894). IRC paths |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/15003 | IRC reverse component |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C32H30B3Cl3N2O3.C14H13NO.C7H6O2.H2O/c36-30-20-10-7-17-27(30)33-41-34(28-18-8-11-21-31(28)37,39-23-25-13-3-1-4-14-25)43-35(42-33,29-19-9-12-22-32(29)38)40-24-26-15-5-2-6-16-26;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;/h1-22H,23-24,39-40H2;1-10H,11H2,(H,15,16);1-5H,(H,8,9);1H2 |
| inchikey | JPKSUCYOPUNJLE-UHFFFAOYSA-N |