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

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