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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.2226190     -895.5708961     0.3482771     0.0000000 895.5708961
cm-1   3711.1     3252.4     458.8      
eV -24360.246 0.460 -24359.786 -24369.723 0.403 -24369.320 9.477 0.057 9.534 0.000 24369.723
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).