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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.6879920     -897.0641553     0.3761633     0.0000000 897.0641553
cm-1   3801.4     3209.2     592.3      
eV -24400.121 0.471 -24399.650 -24410.357 0.398 -24409.959 10.236 0.073 10.309 0.000 24410.357
A scaling factor of 0.9522 was used for the vibrational zero-point energy (VZPE).