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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 HS (Mercapto radical)

2009091E

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -398.3906841     -398.7689710     0.3782870     0.0000000 398.7689710
cm-1   1229.8     1306.4     -76.6      
eV -10840.762 0.152 -10840.609 -10851.056 0.162 -10850.894 10.294 -0.009 10.284 0.000 10851.056
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).