Li2 (4-) wB97XD/Def2-TZVPPD, SCRF=water
DOI: 10.14469/hpc/10122 Metadata
Created: 2022-02-07 08:50
Last modified: 2022-02-07 18:03
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Li2-water.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Li2-water.log | 160KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 164KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 404 | 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 | -14.859518 |
| inchi | InChI=1S/2Li |
| inchikey | SMBQBQBNOXIFSF-UHFFFAOYSA-N |