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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP4=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.5110104     -895.8856840     0.3746735     0.0000000 895.8856840
cm-1   3591.1     3117.1     474.0      
eV -24368.094 0.445 -24367.649 -24378.289 0.386 -24377.903 10.195 0.059 10.254 0.000 24378.289
A scaling factor of 0.9752 was used for the vibrational zero-point energy (VZPE).