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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 -890.1262905     -890.4899355     0.3636450     0.0000000 890.4899355
cm-1   3240.5     3124.9     115.6      
eV -24221.568 0.402 -24221.166 -24231.463 0.387 -24231.076 9.895 0.014 9.910 0.000 24231.463
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).