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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.0078982     -890.3865725     0.3786742     0.0000000 890.3865725
cm-1   3410.1     3028.2     381.9      
eV -24218.347 0.423 -24217.924 -24228.651 0.375 -24228.275 10.304 0.047 10.352 0.000 24228.651
A scaling factor of 0.9413 was used for the vibrational zero-point energy (VZPE).