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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

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -472.3193486     -472.6720589     0.3527102     0.0000000 472.6720589
cm-1   568.4     521.6     46.8      
eV -12852.463 0.070 -12852.393 -12862.061 0.065 -12861.996 9.598 0.006 9.604 0.000 12862.061
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).