CH3-I CCSD(T)/Def2-TZVPP E = =-336.9753927 sum = -412.7600114 G = -336.963399 Sum = -412.762121
DOI: 10.14469/hpc/7168 Metadata
Created: 2020-05-07 12:23
Last modified: 2020-05-08 06:51
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 714KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 754 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -336.963399 |
| inchi | InChI=1S/CH3I/c1-2/h1H3 |
| inchikey | INQOMBQAUSQDDS-UHFFFAOYSA-N |