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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.0876990     -897.4800405     0.3923414     0.0000000 897.4800405
cm-1   3554.4     2919.7     634.6      
eV -24410.998 0.441 -24410.557 -24421.674 0.362 -24421.312 10.676 0.079 10.755 0.000 24421.674
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).