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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

mPW1PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -896.4466628     -896.8977013     0.4510386     0.0000000 896.8977013
cm-1   2828.4     2398.6     429.8      
eV -24393.554 0.351 -24393.204 -24405.828 0.297 -24405.530 12.273 0.053 12.327 0.000 24405.828
A scaling factor of 0.9466 was used for the vibrational zero-point energy (VZPE).