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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.5554479     -895.9236784     0.3682305     0.0000000 895.9236784
cm-1   3760.9     3246.4     514.5      
eV -24369.303 0.466 -24368.837 -24379.323 0.402 -24378.921 10.020 0.064 10.084 0.000 24379.323
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).