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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8927550     -897.2763843     0.3836293     0.0000000 897.2763843
cm-1   3538.8     3056.3     482.5      
eV -24405.693 0.439 -24405.254 -24416.132 0.379 -24415.753 10.439 0.060 10.499 0.000 24416.132
A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).