Chemical Control of Excited-State Reactivity of the Anionic Green Fluorescent Protein Chromophore

Dataset related to the article entitled: Chemical Control of Excited-State Reactivity of the Anionic Green Fluorescent Protein Chromophore

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critical_points.zip

This compressed file 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 the nomenclature used to label the critical points can be found in the Supporting Information of the paper

AIMS_ICs.zip

This compressed file contains the initial conditions (ICs) sampled to perform the ab-initio multiple spawning dynamics simulations for HBDI- and 2,3,5-trifluorinated HBDI- (TFHBDI–). Each IC file contains the cartesian coordinates in Bohr and the corresponding nuclear velocities in Bohr/atomic unit.

Figure_X.zip, X=4-8

These compressed files contain the data underlying the plots in the respective figures in the main text of the article.

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Computational details and extra information regarding these structures can be found in the main text and supporting information of the article.