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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.3297335     -896.7799733     0.4502398     0.0000000 896.7799733
cm-1   3183.0     2748.8     434.2      
eV -24390.372 0.395 -24389.978 -24402.624 0.341 -24402.283 12.252 0.054 12.305 0.000 24402.624
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).