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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

B3LYP/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 -399.0154468     -399.3965660     0.3811193     0.0000000 399.3965660
cm-1   3064.4     3188.4     -123.9      
eV -10857.762 0.380 -10857.383 -10868.133 0.395 -10867.738 10.371 -0.015 10.355 0.000 10868.133
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).