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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.8585730     -897.2441613     0.3855883     0.0000000 897.2441613
cm-1   3634.9     3017.6     617.3      
eV -24404.763 0.451 -24404.312 -24415.255 0.374 -24414.881 10.492 0.077 10.569 0.000 24415.255
A scaling factor of 0.9643 was used for the vibrational zero-point energy (VZPE).