(S)-β-valetolactone geometry optimisation (def2tzvpp, B3LYP)
DOI: 10.14469/hpc/13986 Metadata
Created: 2024-04-05 11:49
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 |
|---|---|---|---|
| Sbetavalerolactone_optB3LYP_highbasis.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Sbetavalerolactone_optB3LYP_highbasis.log | 318KB | chemical/x-gaussian-log | Gaussian output file |
| (S)-β-valerolactone_B3LYP.xyz | 593 | 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/c1-2-4-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1 |
| inchikey | QTWLQDVFHKLZRA-BYPYZUCNSA-N |