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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

QCISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -472.4174833     -472.7926740     0.3751907     0.0000000 472.7926740
cm-1   647.5     564.8     82.7      
eV -12855.133 0.080 -12855.053 -12865.343 0.070 -12865.273 10.209 0.010 10.220 0.000 12865.343
A scaling factor of 0.9555 was used for the vibrational zero-point energy (VZPE).