BeO 7Σ CCSD(T)/Def2-QZVPP stretch 348 cm-1.
DOI: 10.14469/hpc/6631 Metadata
Created: 2020-01-04 09:43
Last modified: 2020-01-06 07:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 343 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 199KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 509KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 147 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/6599 | Comment on "Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces". The heptet states for related molecules. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -89.201631 |
| inchi | InChI=1S/Be.H2O/h;1H2 |
| inchi | InChI=1S/Be.O |
| inchikey | TXAYEAQZAOMPSR-UHFFFAOYSA-N |
| inchikey | LTPBRCUWZOMYOC-UHFFFAOYSA-N |
| inchikey | TXAYEAQZAOMPSR-UHFFFAOYSA-N |