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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -892.3767901     -892.7270847     0.3502946     0.0000000 892.7270847
cm-1   3703.3     3205.8     497.5      
eV -24282.807 0.459 -24282.348 -24292.339 0.397 -24291.942 9.532 0.062 9.594 0.000 24292.339
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).