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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.4694346     -895.8340634     0.3646289     0.0000000 895.8340634
cm-1   3711.5     3163.6     547.9      
eV -24366.963 0.460 -24366.502 -24376.885 0.392 -24376.492 9.922 0.068 9.990 0.000 24376.885
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).