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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP4=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.2583069     -895.6025914     0.3442845     0.0000000 895.6025914
cm-1   3725.6     3288.5     437.1      
eV -24361.217 0.462 -24360.756 -24370.586 0.408 -24370.178 9.368 0.054 9.423 0.000 24370.586
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).