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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -890.3715900     -890.7100875     0.3384975     0.0000000 890.7100875
cm-1   3943.6     3595.8     347.8      
eV -24228.243 0.489 -24227.754 -24237.454 0.446 -24237.008 9.211 0.043 9.254 0.000 24237.454
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).