ResearchData.tar.gz (15.89 MB)
Download fileComputational 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
History
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