Published July 20, 2023
| Version v1
Dataset
Open
Chemical Control of Excited-State Reactivity of the Anionic GFP Chromophore
Authors/Creators
- 1. KTH Royal Institute of Technology
- 2. Stanford University
- 3. Stanford University, SLAC National Accelerator Laboratory
Description
Here you will find the dataset related to the article entitled: Chemical Control of Excited-State Reactivity of the Anionic GFP Chromophore
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critical_points.zip
This repository contains the XYZ files of the critical points computed at the alpha-SA3-CASSCF(4,3)/6-31G*(cartesian) (acas) and SA3-XMS(realshift=0.3)-CASPT2(4,3)/6-31G*(cartesian) (xms) levels of theory.
Notation:
- HBDI - anionic GFP chromophore (4-hydroxybenzylidene-2,3-dimethylimidazolinone)
- TFHBDI - anionic 2,3,5-trifluorinated HBDI derivative
- MHBDI - anionic 3-methoxylated HBDI derivative (out-of-plane methoxy orientation, in-plane methoxy orientation)
- Information regarding this nomenclature used to label the critical points can be found in the Supporting Information of the paper.
Computational details and extra information regarding these structures can be found in the main text and supporting information of the article.