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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -882.9053721     -883.0812647     0.1758926     0.0000000 883.0812647
cm-1   2507.3     4176.1     -1668.8      
eV -24025.077 0.311 -24024.766 -24029.863 0.518 -24029.346 4.786 -0.207 4.579 0.000 24029.863
A scaling factor of 0.8719 was used for the vibrational zero-point energy (VZPE).