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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 (Sulfur monoxide)

2009091E

PBE1PBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -472.7321425     -473.1184575     0.3863151     0.0000000 473.1184575
cm-1   659.5     556.6     102.9      
eV -12863.696 0.082 -12863.614 -12874.208 0.069 -12874.139 10.512 0.013 10.525 0.000 12874.208
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).