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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/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -797.1963055     -797.5303803     0.3340749     0.0000000 797.5303803
cm-1   4027.6     3885.5     142.1      
eV -21692.815 0.499 -21692.315 -21701.905 0.482 -21701.424 9.091 0.018 9.108 0.000 21701.905
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).