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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD(T)=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.2465965     -895.5939218     0.3473253     0.0000000 895.5939218
cm-1   3790.8     3325.9     464.9      
eV -24360.899 0.470 -24360.429 -24370.350 0.412 -24369.938 9.451 0.058 9.509 0.000 24370.350
A scaling factor of 0.9707 was used for the vibrational zero-point energy (VZPE).