Hamiltonian 51 . The SARC-DKH-TZVPP SARC/J basis set was used for Th 52 , while the aug-cc-pVTZ basis sets were used for O and F 53 . The adiabatic IE was predicted to be 50317 cm -1 , which, with the inclusion of the zero-point energies, yields an observed energy of 50375 cm -1 . Note that the ground state OThF + ion bond lengths, angle and vibrational frequencies (RThO=1.81 Å, RThF=2.06 Å, q=117º, w1=904, w2=120, w3=595 cm -1 ) were quite similar those of the neutral molecule, consistent with the electron being removed from the essentially non-bonding Th 3+ 7s orbital.