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 bold face) Computations were performed on EupBOH2, EumBOH2, and EuoBOH2 as defined in the text. Each folder contains computations on a specific complex: Eu*_water - one bound water molecule Eu*_Pi - inorganic phosphate bound Eu*AMP-H - AMP bound Eu*B_AMP-H_OH - cyclic structure EuoBOH3_closed - closed structure of EuoBOH2 with extra OH- group Each folder contains final.xyz - converged geometry qchem.[in/out] - Q-Chem input/output files for optimisation Freq/qchem.[in/out] - Q-Chem input/output files for vibrational frequencies SMD/qchem.[in/out] - Q-Chem input/output files for solvation BSSE/qchem.[in/out] - Q-Chem input/output files for BSSE correction For EupBOH2_Pi and EupBOH2_water there is also a folder Emission describing the CASSCF computations: MOLCAS.input - input file to OpenMolcas molcas.log - output file from OpenMolcas MOLCAS.RasOrb - converged orbitals