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