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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

BLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8700617     -897.2446152     0.3745534     0.0000000 897.2446152
cm-1   3380.1     2862.5     517.5      
eV -24405.076 0.419 -24404.656 -24415.268 0.355 -24414.913 10.192 0.064 10.256 0.000 24415.268
A scaling factor of 1.0016 was used for the vibrational zero-point energy (VZPE).