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Calculated Ionization Energy for for SF5 (Sulfur pentafluoride)

2009091408

CCSD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -895.2741600     -895.6414038     0.3672438     0.0000000 895.6414038
cm-1   3628.5     3249.4     379.1      
eV -24361.649 0.450 -24361.199 -24371.642 0.403 -24371.239 9.993 0.047 10.040 0.000 24371.642
A scaling factor of 0.9473 was used for the vibrational zero-point energy (VZPE).