(E)-pent-3-enoic acid geometry optimisation (def2tzvpp, B3LYP)
DOI: 10.14469/hpc/13972 Metadata
Created: 2024-04-05 11:12
Last modified: 2024-05-04 08:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 AVX2 version and C01 revision geometry optimisation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Epent-3-enoicacid_optB3LYP_highbasis.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Epent-3-enoicacid_optB3LYP_highbasis.log | 311KB | chemical/x-gaussian-log | Gaussian output file |
| (E)-pent-3-enoicacid_B3LYP.xyz | 594 | chemical/x-xyz | .xyz coordinates file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13961 | Potential products from the combination of 2 C2H4 and 1 CO2 (Computational calculations) |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+ |
| inchikey | UIUWNILCHFBLEQ-NSCUHMNNSA-N |