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

<p>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.</p> <p><u>Content</u> (names of folders and files are given in <strong>bold face</strong>)</p> <p>Computations are present for the following complexes:</p> <ul> <li><strong>EuL_H2O</strong> - [Eu.3]⁺ with bound H₂O molecule</li> <li><strong>EuL_H2O_carbox</strong> - [Eu.3]⁺ with bound H₂O molecule. Binding of carboxylic acid instead of indole.</li> <li><strong>Insp5_bidentate</strong> - Bidentate binding mode of 5-PP-InsP5.</li> <li><strong>Insp5_monodentate</strong> - Monodentate (axial) binding mode of 5-PP-InsP5.</li> <li><strong>Insp6</strong> - Monodentate (axial) binding mode of InsP6.</li> </ul> <p>Each folder contains</p> <ul> <li><strong>final.xyz</strong> - converged geometry</li> <li><strong>qchem.[in/out]</strong> - Q-Chem input/output files for optimisation</li> <li><strong>SP_T.orca-gCP/orca.[inp/out]</strong> - gCP singlepoints in orca</li> <li><strong>VEX.more/MOLCAS.input</strong> - input for OpenMolcas SO-RASSI job</li> <li><strong>VEX.more/molcas.log</strong> - output of OpenMolcas SO-RASSI job</li> <li><strong>VEX.more/summ.txt</strong> - energies and oscillator strengths of the ⁷F states as used for plotting</li> </ul> <p><br></p>