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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -885.1848358     -885.4122086     0.2273728     0.0000000 885.4122086
cm-1   3140.5     2929.2     211.3      
eV -24087.104 0.389 -24086.715 -24093.291 0.363 -24092.928 6.187 0.026 6.213 0.000 24093.291
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).