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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

LSDA/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -893.3034490     -893.7573145     0.4538655     0.0000000 893.7573145
cm-1   2860.2     2412.0     448.1      
eV -24308.023 0.355 -24307.668 -24320.373 0.299 -24320.074 12.350 0.056 12.406 0.000 24320.373
A scaling factor of 0.9797 was used for the vibrational zero-point energy (VZPE).