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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

BLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -892.0602278     -892.4394119     0.3791842     0.0000000 892.4394119
cm-1   2919.6     2369.4     550.2      
eV -24274.193 0.362 -24273.831 -24284.511 0.294 -24284.218 10.318 0.068 10.386 0.000 24284.511
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).