NCHe(+) CCSD(T)/Def2-TZVPP freq G=-94.972325 (He = -2.910901, CN+ =-92.081549 ) = -94.99245 DG = -12.6
DOI: 10.14469/hpc/5690 Metadata
Created: 2019-05-27 05:56
Last modified: 2019-05-30 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 395 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 323KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 484 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
| NCHe-30TS-94.972565.log | 560KB | chemical/x-gaussian-log | TS for He elimination |
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 | -94.972325 |
| inchi | InChI=1S/CN.He/c1-2; |
| inchi | InChI=1S/CHeN/c2-1-3 |
| inchi | InChI=1S/CN.He/c1-2; |
| inchikey | SRVAKNFUKCQLNR-UHFFFAOYSA-N |
| inchikey | LKZDLKQXJPTOMH-UHFFFAOYSA-N |
| inchikey | SRVAKNFUKCQLNR-UHFFFAOYSA-N |