BN CASSCF(8,8,root=2) Quintet alter 7 9 B=N stretch 1183 cm-1 with Natural orbitals G = -78.894065
DOI: 10.14469/hpc/6723 Metadata
Created: 2020-01-19 09:09
Last modified: 2020-01-19 16:29
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 400 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 615KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file (Molecular orbitals) |
| cml.xml | 423 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| BN-root2-Natural_orbital.fchk | 933KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file (Natural orbitals) |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2097 | Error |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -78.894065 |
| inchi | InChI=1S/BN/c1-2 |
| inchikey | PZNSFCLAULLKQX-UHFFFAOYSA-N |