BN 7Σ state, CCSD(T)/Def2-TZVPP, stretch 48 cm-1.
DOI: 10.14469/hpc/6602 Metadata
Created: 2020-01-02 09:06
Last modified: 2020-01-02 10:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 339 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 435KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 274KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 146 | 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 | -79.008073 |
| inchi | InChI=1S/BH3.H3N/h2*1H3 |
| inchi | InChI=1S/BN/c1-2 |
| inchi | InChI=1S/B.N |
| inchikey | PZNSFCLAULLKQX-UHFFFAOYSA-N |
| inchikey | TZHYBRCGYCPGBQ-UHFFFAOYSA-N |
| inchikey | WZMUUWMLOCZETI-UHFFFAOYSA-N |