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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

B1B95/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -897.0918894     -897.4454666     0.3535772     0.0000000 897.4454666
cm-1   3812.4     3239.0     573.5      
eV -24411.112 0.473 -24410.639 -24420.733 0.402 -24420.332 9.621 0.071 9.692 0.000 24420.733
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).