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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CID/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.0022321     -890.3813705     0.3791384     0.0000000 890.3813705
cm-1   3385.8     3033.2     352.5      
eV -24218.192 0.420 -24217.773 -24228.509 0.376 -24228.133 10.317 0.044 10.361 0.000 24228.509
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).