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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.4739515     -890.8053536     0.3314020     0.0000000 890.8053536
cm-1   3864.2     3510.9     353.4      
eV -24231.029 0.479 -24230.549 -24240.046 0.435 -24239.611 9.018 0.044 9.062 0.000 24240.046
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).