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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.9202754     -897.2824944     0.3622189     0.0000000 897.2824944
cm-1   3748.1     3162.0     586.1      
eV -24406.442 0.465 -24405.977 -24416.298 0.392 -24415.906 9.856 0.073 9.929 0.000 24416.298
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).