δ-valerolactone geometry optimisation (def2tzvpp, MN15L)
DOI: 10.14469/hpc/13967 Metadata
Created: 2024-04-05 10:58
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 |
|---|---|---|---|
| deltavalerolactone_optMN15L_highbasis.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| deltavalerolactone_optMN15L_highbasis.log | 385KB | chemical/x-gaussian-log | Gaussian output file |
| δ-valerolactone_MN15L.xyz | 589 | 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/c6-5-3-1-2-4-7-5/h1-4H2 |
| inchikey | OZJPLYNZGCXSJM-UHFFFAOYSA-N |