Dataset

To reduce file sizes, some of the directories have been compressed as separate files, whose names can be found by replacing / with _ The .out files contain outputs from Q-Chem. *.scratch/*.0 files contain Q-Chem intermediate files to read in coefficients. .in files are Q-Chem input files. .sd and .job files can be read by the qcmagic scripts. C7H6F4/ contains input and output files related to the C7H6F4 model systems C7H6F4/metadynamics/ contains metadynamics output files for calculations at donor, acceptor and Minimum Energy Crossing Point geometries for both staggered and eclipsed conformations of C7H6F4 C7H6F4/MECP/ contains output files for the Minimum Energy Crossing Point optimizations for eclipsed C7H6F4 C7H6F4/linear_interpolations/eclipsed/ contains output files and energies for the interpolation between the eclipsed C7H6F4 donor and acceptor geometries. A summary of the energies at different geometries is given in 'energies.dat' with the first three rows corresponding to SCF energies and the next three rows NOCI energies. C7H6F4/linear_interpolations/staggered/ contains output files and energies for the interpolation between the staggered C7H6F4 donor and acceptor geometries C7H6F4/surfaces/ contains output files and data for the energy and Mulliken surfaces calculated for C7H6F4. C7H6F4/surfaces/staggered/summary/ contains the energies and charges calculated for the staggered geometry as a function of the terminal angles (given by the first two columns of each file) C7H6F4/surfaces/staggered/files/ contains input and output files for the staggered geometry C7H6F4/surfaces/eclipsed/summary/ contains the energies and charges calculated for the eclipsed geometry as a function of the terminal angles (given by the first two columns of each file) C7H6F4/surfaces/eclipsed/files/ contains input and output files for the eclipsed geometry. The calculations were carried out in four stages, the files from which have been placed in four separate directories (calc1-4) C7H6F4/cDFT/ contains input and output files for cDFT calculations on transition state and acceptor geometries alizarin/ contains files associated with optimizations and interpolations for the titanium-alizarin complex alizarin/MECP/ contains output files for consecutive iteration steps of the MECP optimization and 'tag' contains a summary of the data including energies of the two electronic states and the error (last column) alizarin/metadynamics/ contains output files for metadynamics calculations for the MECP and donor/acceptor geometries alizarin/linear_interpolations/ contains output files for interpolations from the MECP geometry to either the donor or acceptor equilibrium geometry (given by the first part of the directory name) for combinations of the A, D and E SCF states (given by the remainder of the directory name in the order in which they appear in the energy.dat file) qcmagic/ contains the code used for all analyses

Q-Chem (www.q-chem.com) qcmagic python scripts as included.