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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B1B95/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.0284132     -897.4054561     0.3770430     0.0000000 897.4054561
cm-1   3696.3     3083.5     612.8      
eV -24409.384 0.458 -24408.926 -24419.644 0.382 -24419.262 10.260 0.076 10.336 0.000 24419.644
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).