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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B3PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -892.1641634     -892.5156779     0.3515145     0.0000000 892.5156779
cm-1   3751.0     3273.9     477.1      
eV -24277.022 0.465 -24276.556 -24286.587 0.406 -24286.181 9.565 0.059 9.624 0.000 24286.587
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).