Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5"

Computational Research Data underlying the manuscript: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" by  Megan L. Shipton, Afra Jamion, Simon Wheeler, Andrew M. Riley, Felix Plasser, Barry V. L. Potter and Stephen J. Butler.

Content (names of folders and files are given in bold face)

Computations are present for the following complexes:

• EuL_H2O - [Eu.3]⁺ with bound H₂O molecule
• EuL_H2O_carbox - [Eu.3]⁺ with bound H₂O molecule. Binding of carboxylic acid instead of indole.
• Insp5_bidentate - Bidentate binding mode of 5-PP-InsP5.
• Insp5_monodentate - Monodentate (axial) binding mode of 5-PP-InsP5.
• Insp6 - Monodentate (axial) binding mode of InsP6.

Each folder contains

• final.xyz - converged geometry
• qchem.[in/out] - Q-Chem input/output files for optimisation
• SP_T.orca-gCP/orca.[inp/out] - gCP singlepoints in orca
• VEX.more/MOLCAS.input - input for OpenMolcas SO-RASSI job
• VEX.more/molcas.log - output of OpenMolcas SO-RASSI job
• VEX.more/summ.txt - energies and oscillator strengths of the ⁷F states as used for plotting