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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD=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 -895.2189833     -895.5685357     0.3495523     0.0000000 895.5685357
cm-1   3782.3     3324.2     458.1      
eV -24360.147 0.469 -24359.678 -24369.659 0.412 -24369.247 9.512 0.057 9.569 0.000 24369.659
A scaling factor of 0.9498 was used for the vibrational zero-point energy (VZPE).