LiNBHe(+) CCSD(T)/Def2-TZVPP G= -89.603092 (Li(+) -7.423434, BN -79.283111 , He -2.910906 = -89.617451 ) = -9.0
DOI: 10.14469/hpc/5703 Metadata
Created: 2019-05-29 10:15
Last modified: 2019-06-02 09:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 739 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 460KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 560 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5691 | Startling bonds: revisiting C⩸N⊕, via the helium bond in N≡CHe⊕. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -89.603092 |
| inchi | InChI=1S/BN.He.Li/c1-2;;/q-1;;+1 |
| inchikey | KECWFZRSEJJBQI-UHFFFAOYSA-N |