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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.3009625     -895.6655701     0.3646076     0.0000000 895.6655701
cm-1   3659.2     3274.7     384.5      
eV -24362.378 0.454 -24361.924 -24372.300 0.406 -24371.894 9.921 0.048 9.969 0.000 24372.300
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).