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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8828867     -897.2646842     0.3817975     0.0000000 897.2646842
cm-1   3762.5     3172.0     590.5      
eV -24405.425 0.466 -24404.958 -24415.814 0.393 -24415.420 10.389 0.073 10.462 0.000 24415.814
A scaling factor of 0.9462 was used for the vibrational zero-point energy (VZPE).