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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+ (sulfur monohydride cation)

2009091E

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -397.8408292     -398.2118064     0.3709772     0.0000000 398.2118064
cm-1   1244.9     1314.4     -69.5      
eV -10825.800 0.154 -10825.645 -10835.894 0.163 -10835.731 10.095 -0.009 10.086 0.000 10835.894
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).