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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 H2S2 (Disulfane)

2009091E

wB97X-D/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -21.0299035     -21.3823766     0.3524731     0.0000000 21.3823766
cm-1   3844.1     3742.9     101.2      
eV -572.253 0.477 -571.776 -581.844 0.464 -581.380 9.591 0.013 9.604 0.000 581.844
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).