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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.4361619     -895.8131306     0.3769687     0.0000000 895.8131306
cm-1   3685.0     3180.8     504.2      
eV -24366.057 0.457 -24365.600 -24376.315 0.394 -24375.921 10.258 0.063 10.320 0.000 24376.315
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).