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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

M06-2X/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -891.8399558     -892.2396455     0.3996897     0.0000000 892.2396455
cm-1   3355.1     2951.0     404.1      
eV -24268.199 0.416 -24267.783 -24279.075 0.366 -24278.710 10.876 0.050 10.926 0.000 24279.075
A scaling factor of 0.9587 was used for the vibrational zero-point energy (VZPE).