di-N-tBu,N-Me-urea, TS, G = -617.384254 DG = 6.9
DOI: 10.14469/hpc/12361 Metadata
Created: 2023-03-08 07:57
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 |
|---|---|---|---|
| di-N-tBu-urea-2-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| di-N-tBu-urea-2-2.log | 568KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | 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 | -617.384254 |
| inchi | InChI=1S/C11H24N2O/c1-10(2,3)12(7)9(14)13(8)11(4,5)6/h1-8H3 |
| inchikey | IHBFRYOLCHDFOR-UHFFFAOYSA-N |