Neutral B-O-B fragment, CCSD/Def2-SVpp, G = -468.160801, total = -752.660461
DOI: 10.14469/hpc/10694 Metadata
Created: 2022-07-24 12:03
Last modified: 2022-09-14 12:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| neutral-B-OB-ccsd.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| neutral-B-OB-ccsd.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| neutral-ccsd--752.644688.log | 6MB | chemical/x-gaussian-log | Neutral supermolecule |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10513 | Project Amide. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -468.160801 |
| inchi | InChI=1S/C3H8B2O4/c1-4(7)9-5(2)8-3-6/h3,7H,1-2H3 |
| inchikey | PPWINUYZKGYQNP-UHFFFAOYSA-N |