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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -889.7238572     -890.0786925     0.3548353     0.0000000 890.0786925
cm-1   3981.6     3639.4     342.3      
eV -24210.617 0.494 -24210.124 -24220.273 0.451 -24219.822 9.656 0.042 9.698 0.000 24220.273
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).