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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.1954976     -895.5413187     0.3458211     0.0000000 895.5413187
cm-1   3673.8     3275.0     398.9      
eV -24359.508 0.455 -24359.053 -24368.919 0.406 -24368.513 9.410 0.049 9.460 0.000 24368.919
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).