Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction
Description
This Zip file contains the cartesian coordinates of optimized stationary points of the OH(2Π) + C2H4 potential energy surface published in our article “OH(2Π) + C2H4 Reaction: A Combined Crossed Molecular Beam and Theoretical Study” (Phys. Chem. A 2023, 127, 21, 4609–4623), that can be found in https://doi.org/10.1021/acs.jpca.2c08662. All calculations have been performed with Gaussian 09, Revision D.01. All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.
Resources
| Name |
Format |
Description |
Link |
|
0 |
|
http://data.europa.eu/88u/dataset/oai-zenodo-org-8289247 |
|
0 |
|
http://data.europa.eu/88u/dataset/oai-zenodo-org-8289247 |
Tags
- chemical-calculations
- alcohols
- kinetics
- vinyl
- energy