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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.6657505     -897.0483863     0.3826358     0.0000000 897.0483863
cm-1   3624.2     3029.8     594.4      
eV -24399.516 0.449 -24399.067 -24409.928 0.376 -24409.552 10.412 0.074 10.486 0.000 24409.928
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).