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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP4=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.3288268     -895.6895574     0.3607307     0.0000000 895.6895574
cm-1   3586.5     3246.6     339.9      
eV -24363.136 0.445 -24362.692 -24372.952 0.403 -24372.550 9.816 0.042 9.858 0.000 24372.952
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).