The values of input variables used to investigate the directional outputs. These values were obtained by computing the average value for each input over the entire data set.

Variable	Average values
HOMO (eV)	−5.458
LUMO (eV)	−2.944
EA (eV)	−2.250
#O	0.8796
HOMO–LUMO gap (eV)	2.514
#Li	0.2129