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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 SO- (sulfur monoxide anion)

2009091E

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -471.9905094     -472.3667083     0.3761990     0.0000000 472.3667083
cm-1   731.4     594.6     136.8      
eV -12843.515 0.091 -12843.424 -12853.752 0.074 -12853.678 10.237 0.017 10.254 0.000 12853.752
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).