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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.1989520     -895.5490828     0.3501307     0.0000000 895.5490828
cm-1   3748.1     3288.9     459.2      
eV -24359.602 0.465 -24359.138 -24369.130 0.408 -24368.722 9.528 0.057 9.584 0.000 24369.130
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).