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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.0931461     -890.4624120     0.3692659     0.0000000 890.4624120
cm-1   3302.6     3097.2     205.4      
eV -24220.666 0.409 -24220.257 -24230.715 0.384 -24230.331 10.048 0.025 10.074 0.000 24230.715
A scaling factor of 0.9723 was used for the vibrational zero-point energy (VZPE).