CHDTF wB97XD/Def2-TZVPP chloroform, anharmonic
DOI: 10.14469/hpc/9157 Metadata
Created: 2021-09-27 07:17
Last modified: 2021-09-27 14:06
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
CFHDT.gjf | 563 | chemical/x-gaussian-input | Gaussian input file |
CFHDT.log | 602KB | chemical/x-gaussian-log | Gaussian log file |
CFHDT.fchk | 956KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 780 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -139.757564 |
inchi | InChI=1S/CH3F/c1-2/h1H3 |
inchikey | NBVXSUQYWXRMNV-UHFFFAOYSA-N |