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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYPultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.1484169     -897.5156598     0.3672428     0.0000000 897.5156598
cm-1   3701.8     3088.8     613.0      
eV -24412.650 0.459 -24412.191 -24422.643 0.383 -24422.260 9.993 0.076 10.069 0.000 24422.643
A scaling factor of 0.9667 was used for the vibrational zero-point energy (VZPE).