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