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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.1097650     -890.4782794     0.3685144     0.0000000 890.4782794
cm-1   3222.9     2831.9     391.0      
eV -24221.118 0.400 -24220.719 -24231.146 0.351 -24230.795 10.028 0.048 10.076 0.000 24231.146
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).