Computational Research Data for: "Sterically Demanding Macrocyclic Eu(III) Complexes for Selective Recognition of Phosphate and Adenosine Monophosphate"
datasetposted on 2021-09-27, 15:45 authored by Felix PlasserFelix Plasser
Computational Research Data underlying the manuscript "Sterically Demanding Macrocyclic Eu(III) Complexes for Selective Recognition of Phosphate and Adenosine Monophosphate" by S. Bodman, C. Breen, E. Robertson, S. Kirkland, S. Wheeler, F. Plasser, S. J. Butler.
Content (names of folders and files are given in bold face)
Computations were performed on EuBn, EupBOH2, EumBOH2, and EuoBOH2 as defined in the text. Each folder contains the converged geometries for
- Eu*_free.xyz - free complex
- Eu*_water.xyz - one bound water molecule
- Eu*BOH3.xyz - OH- bound
- Eu*_Pi.xyz - inorganic phosphate bound
- Eu*AMP.xyz - AMP bound
- EumBOH_AMP_cyclic.xyz - cyclic structure (meta only)
The input files are shown in the folder INPUT
- qchem.in - general input file to Q-Chem
- 6-31G.bas/6-31G.pol - extra basis set definition for Eu in QCAUX