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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

LSDA/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -889.1593427     -889.5080835     0.3487408     0.0000000 889.5080835
cm-1   3830.3     3306.0     524.3      
eV -24195.256 0.475 -24194.781 -24204.746 0.410 -24204.336 9.490 0.065 9.555 0.000 24204.746
A scaling factor of 0.982 was used for the vibrational zero-point energy (VZPE).