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