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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.9403096     -896.2809042     0.3405946     0.0000000 896.2809042
cm-1   3891.7     3370.7     521.0      
eV -24379.776 0.483 -24379.293 -24389.044 0.418 -24388.626 9.268 0.065 9.333 0.000 24389.044
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).