Electronic structure and spin state of fluorinated metal phthalocyanine molecules

•Molecular spin state of Fluorinated metal phthalocyanine (FMPc) molecules is studied.•A transition from intermediate to low spin is observed as central metal is changed from Mn to Ni.•Hybrid functionals retain 3d spin state but significantly modify the electronic structure.•F atoms contribute to frontier orbitals and transport properties in contrast to H.