Be2 2- wB97XD/Def2-TZVPPD guess=alter freq NBO
DOI: 10.14469/hpc/10111 Metadata
Created: 2022-02-06 07:50
Last modified: 2022-02-07 07:42
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Be2Li6-3-2-2-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Be2Li6-3-2-2-3.log | 46KB | chemical/x-gaussian-log | Gaussian log file |
| Be2-new.fchk | 162KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 408 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10106 | Chasing ever higher bond orders; the strange case of beryllium. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -29.144331 |
| inchi | InChI=1S/2Be |
| inchikey | SQOQGLGTQLQRCC-UHFFFAOYSA-N |