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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.1954976     -895.5413187     0.3458211     -895.1270852 0.4142336
cm-1   3699.3     3297.8     401.6      
eV -24359.508 0.459 -24359.050 -24368.919 0.409 -24368.510 9.410 0.050 9.460 -24357.647 11.272
Hartrees -895.1954976     -895.5413187     0.3458211     -895.0192449 0.5220738
cm-1   3699.3     3297.8     401.6      
eV -24359.508 0.459 -24359.050 -24368.919 0.409 -24368.510 9.410 0.050 9.460 -24354.712 14.206
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).