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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2=FULL/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.4966833     -890.8213941     0.3247108     0.0000000 890.8213941
cm-1   3842.4     3519.9     322.5      
eV -24231.647 0.476 -24231.171 -24240.483 0.436 -24240.046 8.836 0.040 8.876 0.000 24240.483
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).