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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBE1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.2899821     -896.6688829     0.3789008     0.0000000 896.6688829
cm-1   3674.1     3097.0     577.1      
eV -24389.291 0.456 -24388.835 -24399.601 0.384 -24399.217 10.310 0.072 10.382 0.000 24399.601
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).