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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.4721014     -895.8327363     0.3606349     0.0000000 895.8327363
cm-1   3680.5     3198.8     481.7      
eV -24367.035 0.456 -24366.579 -24376.848 0.397 -24376.452 9.813 0.060 9.873 0.000 24376.848
A scaling factor of 0.9502 was used for the vibrational zero-point energy (VZPE).