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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.4733697     -890.7983662     0.3249964     0.0000000 890.7983662
cm-1   3851.7     3530.8     320.9      
eV -24231.013 0.478 -24230.535 -24239.856 0.438 -24239.419 8.844 0.040 8.883 0.000 24239.856
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).