Computational Research Data for: "Impact of Varying the Phenylboronic Acid Position in Macrocyclic Eu(III) Complexes on the Recognition of Adenosine Monophosphate"

Computational Research Data underlying the manuscript: "Impact of Varying the Phenylboronic Acid Position in Macrocyclic Eu(III) Complexes on the Recognition of Adenosine Monophosphate" by Samantha E. Bodman, Colum Breen, Felix Plasser, and Stephen J Butler. Content (names of folders and files are given in <strong>bold face</strong>) Computations were performed on EupBOH2, EumBOH2, and EuoBOH2 as defined in the text. Each folder contains computations on a specific complex: <strong>Eu*_water</strong> - one bound water molecule <strong>Eu*_Pi</strong> - inorganic phosphate bound <strong>Eu*AMP-H</strong> - AMP bound <strong>Eu*B_AMP-H_OH</strong> - cyclic structure <strong>EuoBOH3_closed</strong> - closed structure of EuoBOH2 with extra OH^- group Each folder contains <strong>final.xyz</strong> - converged geometry <strong>qchem.[in/out]</strong> - Q-Chem input/output files for optimisation <strong>Freq/qchem.[in/out]</strong> - Q-Chem input/output files for vibrational frequencies <strong>SMD/qchem.[in/out]</strong> - Q-Chem input/output files for solvation <strong>BSSE/qchem.[in/out]</strong> - Q-Chem input/output files for BSSE correction For <strong>EupBOH2_Pi</strong> and <strong>EupBOH2_water</strong> there is also a folder <strong>Emission</strong> describing the CASSCF computations: <strong>MOLCAS.input</strong> - input file to OpenMolcas <strong>molcas.log</strong> - output file from OpenMolcas <strong>MOLCAS.RasOrb</strong> - converged orbitals