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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.4575046     -890.7913042     0.3337996     0.0000000 890.7913042
cm-1   3903.8     3575.4     328.4      
eV -24230.581 0.484 -24230.097 -24239.664 0.443 -24239.221 9.083 0.041 9.124 0.000 24239.664
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).