Start point 3 for C-O break, G = -807.921627 => alt-H-bond G = -807.929458
DOI: 10.14469/hpc/11721 Metadata
Created: 2022-11-07 07:37
Last modified: 2022-11-07 16:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-29-6.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-29-6.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11700 | Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R' |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -807.929458 |
| inchi | InChI=1S/C5H14BNO4.C2H4O2/c1-5(8)11-6(7-2,9-3)10-4;1-2(3)4/h7H2,1-4H3;1H3,(H,3,4) |
| inchi | InChI=1S/C7H18BNO6/c1-6(10)12-8(11-4)9(3)16-13-7(2)14-17-15(8)5/h9H,1-5H3 |
| inchi | InChI=1S/C5H14BNO4.C2H4O2/c1-5(8)11-6(7-2,9-3)10-4;1-2(3)4/h7H2,1-4H3;1H3,(H,3,4) |
| inchikey | AKWOXVDMNDPWJR-UHFFFAOYSA-N |
| inchikey | CYFOHKZRLGOMOV-UHFFFAOYSA-N |