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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.5931030     -895.9606807     0.3675777     0.0000000 895.9606807
cm-1   3676.0     3146.7     529.3      
eV -24370.328 0.456 -24369.872 -24380.330 0.390 -24379.940 10.002 0.066 10.068 0.000 24380.330
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).