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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.0169230     -897.4065805     0.3896575     0.0000000 897.4065805
cm-1   3541.3     2906.8     634.5      
eV -24409.072 0.439 -24408.633 -24419.675 0.360 -24419.315 10.603 0.079 10.682 0.000 24419.675
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).