ArB(OH)2-trimer+2 benzylamine, rotamer 1, Def2-TZVPP G =-3105.056214
DOI: 10.14469/hpc/12346 Metadata
Created: 2023-03-04 16:08
Last modified: 2025-03-02 16:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ArBOBAr-trimer+2benzylamine-2-4-5.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| ArBOBAr-trimer+2benzylamine-2-4-5.log | 943KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 139MB | 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 | -3105.056214 |
| inchi | InChI=1S/C18H14B3Cl3O4.2C7H9N/c22-16-10-4-1-7-13(16)19(25)27-21(15-9-3-6-12-18(15)24)28-20(26)14-8-2-5-11-17(14)23;2*8-6-7-4-2-1-3-5-7/h1-12,25-26H;2*1-5H,6,8H2 |
| inchikey | VPRBBWLAYQKQPQ-UHFFFAOYSA-N |