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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for S2+ (sulfur diatomic cation)

2009091E

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 -795.0001744     -795.3313658     0.3311915     0.0000000 795.3313658
cm-1   377.7     341.5     36.2      
eV -21633.055 0.047 -21633.008 -21642.067 0.042 -21642.025 9.012 0.004 9.017 0.000 21642.067
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).