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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B1B95/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9032611     -897.2821312     0.3788702     0.0000000 897.2821312
cm-1   3645.9     3080.4     565.5      
eV -24405.979 0.452 -24405.527 -24416.289 0.382 -24415.907 10.310 0.070 10.380 0.000 24416.289
A scaling factor of 0.9579 was used for the vibrational zero-point energy (VZPE).