1: Phenyl cyclopropylidene component, Def2-SVP G = -773.48093
DOI: 10.14469/hpc/12726 Metadata
Created: 2023-06-26 17:45
Last modified: 2024-06-23 07:41
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation. Energy of 2*1 = -773.310476 + Energy of H(+) as -0.170454 = -773.48093
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 72141-15-3-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 72141-15-3-2.log | 198KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14359 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12645 | Def2-TZVPP |
| References | 10.14469/hpc/12765 | Energy of H(+) |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_energy | -773.48093 |
| Gibbs_Energy | -386.655238 |
| inchi | InChI=1S/C10H10/c1-2-4-9(5-3-1)8-10-6-7-10/h1-5,8H,6-7H2 |
| inchikey | VXAOEHNEGSMNAU-UHFFFAOYSA-N |