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