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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBE1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.4043248     -896.7854727     0.3811479     0.0000000 896.7854727
cm-1   3665.9     3060.4     605.6      
eV -24392.402 0.455 -24391.948 -24402.774 0.379 -24402.394 10.372 0.075 10.447 0.000 24402.774
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).