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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

PBE1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.9483939     -896.3967288     0.4483350     0.0000000 896.3967288
cm-1   2868.7     2433.4     435.4      
eV -24379.996 0.356 -24379.640 -24392.195 0.302 -24391.894 12.200 0.054 12.254 0.000 24392.195
A scaling factor of 0.9559 was used for the vibrational zero-point energy (VZPE).