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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8748675     -897.2390153     0.3641478     -896.8099571 0.4290582
cm-1   3630.7     3085.7     545.0      
eV -24405.206 0.450 -24404.756 -24415.115 0.383 -24414.733 9.909 0.068 9.977 -24403.440 11.675
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).