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 <strong>bold face</strong>)
Computations are present for the following complexes:

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

Each folder contains

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

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