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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HSEh1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.3354668     -896.6951305     0.3596636     0.0000000 896.6951305
cm-1   3704.8     3190.4     514.4      
eV -24390.528 0.459 -24390.069 -24400.315 0.396 -24399.920 9.787 0.064 9.851 0.000 24400.315
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).