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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.2786808     -895.6453577     0.3666768     0.0000000 895.6453577
cm-1   3653.2     3266.5     386.7      
eV -24361.772 0.453 -24361.319 -24371.750 0.405 -24371.345 9.978 0.048 10.026 0.000 24371.750
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).