ArB(OH)2-trimer+2benzylamine rotamer 3, Def2-TZVPP G = -3105.063774
DOI: 10.14469/hpc/12364 Metadata
Created: 2023-03-12 09:30
Last modified: 2025-03-02 16:20
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-4-3.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-4-3.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 140MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3105.063774 |
| inchi | InChI=1S/C32H32B3Cl3N2O4/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/h1-22,41-42H,23-24,39-40H2 |
| inchikey | SYRAGBRMTKGMML-UHFFFAOYSA-N |