This database contains the results of:

PBE cell optimization
PBE HOMO and LUMO cubes
PBE projected density of states files
PBE triplet energy computation
PBE triplet HOMO-alpha and LUMO-beta
PBE electron injection (charge -1) doublet energy computation
PBE electron injection (charge -1) HOMO-alpha
PBE hole injection (charge +1) doublet energy computation
PBE hole injection (charge +1) LUMO-beta

PBE0 energy computation at PBE optimiwed geometry
PBE0 excited states with tddft(tda) as implemented in CP2K (three lowest singlets)
PBE0 HOMO and LUMO cubes
PBE0 projected density of states files
PBE0 triplet energy computation
PBE0 triplet HOMO-alpha and LUMO-beta
PBE0 electron injection (charge -1) doublet energy computation
PBE0 electron injection (charge -1) HOMO-alpha
PBE0 hole injection (charge +1) doublet energy computation
PBE0 hole injection (charge +1) LUMO-beta

BANDS structure computations at PBE level

LAMBDA.xlsx file containing the computation of the charge separation values from the tddft(tda) coefficients and the spatial overlap.

The 15-set of MOF studied are:

AlPMOF
MIL125
MIL125-NH2
MOF5
MOF5-NH2
MOF-74Zn
MOFZn1
MUV11
NNU36
NTU-9
UiO66
UiO66-NH2
ZSTU-1
ZSTU-2
Zn2TTFB

All computations have been done with CP2K version 6.1

See the "README" files inside each folder PBE, PBE0 and BANDS for more information about their contents.