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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 H2S (Hydrogen sulfide)

2009091E

HSEh1PBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -398.8716659     -399.2506190     0.3789531     0.0000000 399.2506190
cm-1   3075.8     3204.6     -128.8      
eV -10853.850 0.381 -10853.469 -10864.162 0.397 -10863.765 10.312 -0.016 10.296 0.000 10864.162
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).