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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

B3PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -472.8832410     -473.2703088     0.3870678     0.0000000 473.2703088
cm-1   651.3     549.2     102.1      
eV -12867.807 0.081 -12867.727 -12878.340 0.068 -12878.272 10.533 0.013 10.545 0.000 12878.340
A scaling factor of 0.9584 was used for the vibrational zero-point energy (VZPE).