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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 SCl (sulfur monochloride)

2009091E

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -854.0426497     -854.3998737     0.3572240     0.0000000 854.3998737
cm-1   320.7     258.1     62.6      
eV -23239.682 0.040 -23239.643 -23249.403 0.032 -23249.371 9.721 0.008 9.728 0.000 23249.403
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).