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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

HF/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -889.3886490     -889.7868783     0.3982293     -889.3272686 0.4596097
cm-1   3500.0     2967.8     532.1      
eV -24201.496 0.434 -24201.062 -24212.332 0.368 -24211.964 10.836 0.066 10.902 -24199.826 12.507
A scaling factor of 0.9056 was used for the vibrational zero-point energy (VZPE).