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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.7852586     -897.1668812     0.3816226     0.0000000 897.1668812
cm-1   3652.9     3074.9     578.0      
eV -24402.768 0.453 -24402.315 -24413.152 0.381 -24412.771 10.384 0.072 10.456 0.000 24413.152
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).