4-bond-rotation-PTPT, rotation, G = -843.828679 reactant
DOI: 10.14469/hpc/12360 Metadata
Created: 2023-03-08 07:40
Last modified: 2023-04-01 08:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 4-bond-rotation-PTPT-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 4-bond-rotation-PTPT-2.log | 709KB | chemical/x-gaussian-log | Gaussian log file |
| amide.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12434 | Three and four bond rotations |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -843.828679 |
| inchi | InChI=1S/C13H24N2O3/c1-9(16)14(12(3,4)5)11(18)15(10(2)17)13(6,7)8/h1-8H3 |
| inchikey | SAJBDYNYIZXDLM-UHFFFAOYSA-N |