(R)-γ-valerolactone single point energy refinement (def2qzvpp, B3LYP)
DOI: 10.14469/hpc/14038 Metadata
Created: 2024-04-08 10:40
Last modified: 2024-05-04 08:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 AVX2 version and C01 revision single point energy refinement using the geometry optimised structure from the corresponding def2tzvpp calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Rgammavalerolactone_enB3LYP_gasphase.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Rgammavalerolactone_enB3LYP_gasphase.log | 33KB | chemical/x-gaussian-log | Gaussian output 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/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m1/s1 |
| inchikey | GAEKPEKOJKCEMS-SCSAIBSYSA-N |