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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 -896.2763655     -896.6350262     0.3586607     0.0000000 896.6350262
cm-1   3719.4     3207.8     511.6      
eV -24388.920 0.461 -24388.459 -24398.680 0.398 -24398.282 9.760 0.063 9.823 0.000 24398.680
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).