{(t-Bu)C)2C3 dimerisation Def2-SVPP Dispersion bound reactant, E = -2272.31318153 G = -2270.847055 DG =
DOI: 10.14469/hpc/8766 Metadata
Created: 2021-08-21 07:54
Last modified: 2021-08-22 06:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 0063-7-2-4.gjf | 9KB | chemical/x-gaussian-input | Gaussian input file |
| 0063-7-2-4.log | 9MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 52MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 22KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2270.847055 |
| inchi | InChI=1S/2C29H54/c2*1-22(2,3)28(23(4,5)6,24(7,8)9)20-19-21(20)29(25(10,11)12,26(13,14)15)27(16,17)18/h2*1-18H3 |
| inchikey | BIVPPQUOIGVSGR-UHFFFAOYSA-N |