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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

LSDA/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -893.7086730     -894.0569969     0.3483239     0.0000000 894.0569969
cm-1   3866.8     3275.0     591.8      
eV -24319.050 0.479 -24318.570 -24328.528 0.406 -24328.122 9.478 0.073 9.552 0.000 24328.528
A scaling factor of 0.984 was used for the vibrational zero-point energy (VZPE).