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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.2800064     -895.6431635     0.3631571     0.0000000 895.6431635
cm-1   3853.8     3327.2     526.6      
eV -24361.808 0.478 -24361.330 -24371.690 0.413 -24371.277 9.882 0.065 9.947 0.000 24371.690
A scaling factor of 0.9253 was used for the vibrational zero-point energy (VZPE).