TS 11-13, G = -773.725632, IRC, Cp rotamer, G = -773.726573 ==> Def2-TZVPP G = -774.564901
DOI: 10.14469/hpc/13315 Metadata
Created: 2023-09-26 15:16
Last modified: 2024-06-23 08:39
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 73729-3-4-2-4-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 73729-3-4-2-4-3.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 34MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 58MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14360 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13309 | Def2-SVP |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -774.564901 |
| inchi | InChI=1S/C20H21/c1-3-8-16(9-4-1)19-12-7-15-20(19,18-13-14-18)17-10-5-2-6-11-17/h1-6,8-11,15,18-19H,7,12-14H2/t19-,20-/m0/s1 |
| inchikey | RRSZUOPFIXIKFR-PMACEKPBSA-N |