Research Data for "Determination of Structures and Binding Energies of Europium Complexes Bound to Biologically Relevant Anions"

ContentsData for three subsections of the results and discussion are in folders named sec-3.1, sec-3.2 and sec-3.3.In sec-3.1 there are four subfolders:[Eu.1][Eu.L2][Eu.L3][Eu.L5]Each of the above has following subfolders:crystalr2SCAN-3c (Y-28)r2SCAN-3c (Eu-28)D4-B3LYP-def2-SVP (Y-28)D4-B3LYP-def2-SVP (Eu-28)ωB97M-V-def2-SVP (Y-28)ωB97M-V-def2-SVP (Eu-28)ωB97M-V-def2-TZVPP (Y-28)ωB97M-V-6-31G* (Eu-52)ωB97M-V-6-311G** (Eu-52)GFN2-xTB (Y)GFN2-xTB (Eu)GFN-FF (Eu)The folder named crystal the coordinate file for the crystal structure of the respective complexes.All other folders contain coordinate, input and output files for the optmisation jobs performed using orca, QChem or xTB.For orca files are:inp.xyz: coordinates of the input structureorca.inp: input file for orcaorca.xyz: coordinates of the optimised structureorca.out: output file from orcaFor xTB files are:inp.xyz: coordinates of the input structurextbopt.xyz: coordinates of the optimised structurextb.out: output file from xTBFor QChem files are:coor.qcin: coordinates of the input structureqchem.in: input file for QChemqchem.out: output file from QChemIn sec-3.2 there are four subfolders:[Eu.1][Eu.L2][Eu.L3][Eu.L5]Each of the above has following subfolders:CREST-GFN2-xTBCREST-r2SCAN-3cCrystal-r2SCAN-3cDrawn-r2SCAN-3cFiles in CREST-GFN2-xTB are:xtbopt.xyz: coordinates of the input structurecrest.out: output file from the CRESTcrest.energies: file containing energies in kcal/mol of the conformers given by CRESTcrest_conformers.xyz: file containing coordinates of the conformers given by CRESTFiles in Crystal-r2SCAN-3c and Drawn-r2SCAN-3c are from orca calculation.CREST-r2SCAN-3c contains a separate subfolder for each of the CREST conformer (conf1, conf2 so on) all of which contain orca calculation files.In sec-3.3 there are following two subfolders:guestshost-guestThe following 1-8 folders are in guests and 9-16 are in host-guestADPAMPH2OHPO4Na-ADPNa-AMPNa-H2ONa-HPO4[Eu.mBOH2]-ADP[Eu.mBOH2]-AMP[Eu.mBOH2]-H2O[Eu.mBOH2]-HPO4[Eu.pBOH2]-ADP[Eu.pBOH2]-AMP[Eu.pBOH2]-HPO4[Eu.pBOH2]-H2OEach of the above folder contains:bhess : hessian calculation with biasing potentialopt: geometry optimization calculationssp: single point calculationsbhess contains either one subfolder i.e., GFN2-xTB (for guests) or two subfolders i.e., GFN2-xTB (Eu) and GFN2-xTB (Y) (for host-guest). These contain xTB calculation files.opt contains either one subfolder i.e., r2SCAN-3c (for guests) or two subfolders i.e., CREST-r2SCAN-3c and Drawn-r2SCAN-3c. These contain orca calculation files.sp contain subfolders named after the methods which contain corresponding input/output files as in sec-3.1.© the authors