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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD(T)/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.4762441     -895.8537567     0.3775127     0.0000000 895.8537567
cm-1   3619.5     3106.3     513.2      
eV -24367.148 0.449 -24366.699 -24377.420 0.385 -24377.035 10.273 0.064 10.336 0.000 24377.420
A scaling factor of 0.9778 was used for the vibrational zero-point energy (VZPE).